6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid

C13H13N3O5 — CID 60941407

IUPAC6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C13H13N3O5/c14-8-9-7-10(16(20)21)5-6-11(9)15-12(17)3-1-2-4-13(18)19/h5-7H,1-4H2,(H,15,17)(H,18,19)
InChIKeyZSKRJNCTWWZPMD-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.05
Rot. Bonds7

About 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid

6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid (PubChem CID 60941407) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
PubChem CID60941407
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C13H13N3O5/c14-8-9-7-10(16(20)21)5-6-11(9)15-12(17)3-1-2-4-13(18)19/h5-7H,1-4H2,(H,15,17)(H,18,19)
InChIKeyZSKRJNCTWWZPMD-UHFFFAOYSA-N
XLogP2.05
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
CID 3546109
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
CID 78907414
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide
CID 19539686
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
5-bromo-N-(2-bromo-5-nitrophenyl)pentanamide
CID 114014927
5-amino-N-(2-hydroxy-4-nitrophenyl)pentanamide
CID 107744274
N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7892949
N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide
CID 60710098

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid (CID 60941407) is 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid?
The InChIKey is ZSKRJNCTWWZPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c14-8-9-7-10(16(20)21)5-6-11(9)15-12(17)3-1-2-4-13(18)19/h5-7H,1-4H2,(H,15,17)(H,18,19).
What are the key properties of 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid?
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid has a molecular weight of 291.26 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid is sourced from PubChem (CID 60941407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).