Basic information
- CAS
1500-92-1- Standard SMILES
CC(=O)c1[nH]c(C)c(C(C)=O)c1C- InChIKey
QQDLJFDTROVUDP-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Names & identifiers
- Preferred name
- Pyrrole, 2,4-diacetyl-3,5-dimethyl-
- IUPAC
- 1-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)ethanone
- English name
- Ethanone, 1,1-(3,5-dimethyl-1H-pyrrole-2,4-diyl)bis- (9CI)
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
1500-92-12,4-Diacetyl-3,5-dimethyl-pyrrolePyrrole, 2,4-diacetyl-3,5-dimethyl-BRN 0134077DTXSID501644495-21-10-00150 (Beilstein Handbook Reference)RefChem:377844DTXCID30869401,1'-(3,5-dimethyl-1H-pyrrole-2,4-diyl)diethanone1-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)ethanoneMFCD00227067Ethanone, 1,1-(3,5-dimethyl-1H-pyrrole-2,4-diyl)bis- (9CI)
Show more names
2,4-Diacetyl-3,5-dimethyl-1H-pyrrole1-(5-ethanoyl-2,4-dimethyl-1H-pyrrol-3-yl)ethanone1,1′-(3,5-Dimethyl-1H-pyrrole-2,4-diyl)diethanone, CAS 1500-92-11,1'-(3,5-dimethyl-1H-pyrrole-2,4-diyl)diethanone(SALTDATA: FREE)
MLS0005252572,4-diacetyl-3,5-dimethylpyrrole1-(5-Acetyl-2,4-dimethyl-1H-pyrrol-3-yl)-ethanoneSMR0001221311-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-oneethanone, 1,1'-(3,5-dimethyl-1H-pyrrole-2,4-diyl)bis-1,1'-(3,5-Dimethyl-1H-pyrrole-2,4-diyl)bis(ethan-1-one)1,1'-(3,5-Dimethyl-1H-pyrrole-2,4-diyl)di(ethan-1-one)
Database identifiers
- CAS
1500-92-1- PubChem CID
- 200285
- DTXSID
DTXSID50164449- ChEMBL
CHEMBL1714881- Nikkaji
- J87.069B
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 49.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 136 °C · 136 °C
- Boiling point
- 346.8 · 346.8±42.0 °C(Predicted)
- Density
- 1.097 · 1.097±0.06 g/cm3(Predicted)
- pka
- 14.26 · 14.26±0.50(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers4 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
2 records
Compound notes
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