2-[3-Methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
Basic information
- CAS
345637-74-3- Standard SMILES
CC1CC(=O)C(CC(=O)O)C1C[N+](=O)[O-]- InChIKey
YPCIKCQPODDZAT-UHFFFAOYSA-N- Molecular formula
- C9H13NO5
- Average molar mass
- 215.2 g/mol
- Monoisotopic mass
- 215.07937252
Names & identifiers
- Preferred name
- 2-[3-Methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
- IUPAC
- 2-[3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
- English name
- 2-[3-Methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic Acid
- Molecular formula
- C9H13NO5
- Molecular weight
- 215.2
Names & synonyms
2-[3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid345637-74-3[3-Methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid2-(3-METHYL-2-(NITROMETHYL)-5-OXOCYCLOPENTYL)ACETIC ACIDMFCD001359333-METHYL-2-(NITROMETHYL)-5-OXOCYCLOPENTANEACETIC ACIDOprea1_868687SCHEMBL3291617DTXSID503920232-[3-methyl-2-(nitromethyl)-5-oxo-cyclopentyl]acetic AcidALBB-033050VNA63774
Show more names
Cyclopentaneacetic acid, 3-methyl-2-(nitromethyl)-5-oxo-
AKOS002134190AT34080LS-12426DB-062127EU-0033236EN300-22341AO-365/43505549SR-01000596970
Database identifiers
- CAS
345637-74-3、86023-17-8- PubChem CID
- 3387249
- DTXSID
DTXSID50392023- EC Number
- 685-037-6、884-269-7
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Boiling point
- 433.1 · 433.1±10.0 °C(Predicted)
- Density
- 1.256 · 1.256±0.06 g/cm3(Predicted)
- pka
- 4.36 · 4.36±0.10(Predicted)
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Compound notes
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