2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile
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Basic information
- CAS
852413-37-7- Standard SMILES
N#Cc1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2ccccc12- InChIKey
BKQWUDBVDQYKBW-UHFFFAOYSA-N- Molecular formula
- C17H14N4O2
- Average molar mass
- 306.32 g/mol
- Monoisotopic mass
- 306.1116757
Names & identifiers
- Preferred name
- 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile
- IUPAC
- 2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzonitrile
- English name
- 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile
- Molecular formula
- C17H14N4O2
- Molecular weight
- 306.32
Names & synonyms
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile852413-37-72-((2-(1H-Indol-3-yl)ethyl)amino)-5-nitrobenzonitrile2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzonitrileSCHEMBL2244827BKQWUDBVDQYKBW-UHFFFAOYSA-NALBB-004892AKOS005171439N-(2-cyano-4-nitrophenyl)-tryptamineEBC-551133Z31242573Benzonitrile, 2-[[2-(1H-indol-3-yl)ethyl]amino]-5-nitro-
Database identifiers
- CAS
852413-37-7- PubChem CID
- 4780352
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 97.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 469
Physicochemical properties
- Boiling point
- 595.3 · 595.3±50.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 17.16 · 17.16±0.30(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
4 records
Compound notes
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