7-(2-cyano-4-nitroanilino)heptanoic acid

C14H17N3O4 — CID 24695067

IUPAC7-(2-cyano-4-nitroanilino)heptanoic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCCCCC(=O)O
InChIInChI=1S/C14H17N3O4/c15-10-11-9-12(17(20)21)6-7-13(11)16-8-4-2-1-3-5-14(18)19/h6-7,9,16H,1-5,8H2,(H,18,19)
InChIKeyZGLVNWPNQNSKAZ-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.91
Rot. Bonds9

About 7-(2-cyano-4-nitroanilino)heptanoic acid

7-(2-cyano-4-nitroanilino)heptanoic acid (PubChem CID 24695067) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 7-(2-cyano-4-nitroanilino)heptanoic acid.

Molecular Properties

Compound Name7-(2-cyano-4-nitroanilino)heptanoic acid
PubChem CID24695067
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name7-(2-cyano-4-nitroanilino)heptanoic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCCCCC(=O)O
InChIInChI=1S/C14H17N3O4/c15-10-11-9-12(17(20)21)6-7-13(11)16-8-4-2-1-3-5-14(18)19/h6-7,9,16H,1-5,8H2,(H,18,19)
InChIKeyZGLVNWPNQNSKAZ-UHFFFAOYSA-N
XLogP2.91
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.91
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'}

Analyze 7-(2-cyano-4-nitroanilino)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
6-(4-nitroanilino)hexanoic acid
CID 15992782
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
5-(4-nitroanilino)pentanoic acid
CID 28972234
4-(2-fluoro-5-nitroanilino)butanoic acid
CID 18073180
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
CID 122058634
2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
CID 115637263

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyano-4-nitroanilino)heptanoic acid?
The IUPAC name of 7-(2-cyano-4-nitroanilino)heptanoic acid (CID 24695067) is 7-(2-cyano-4-nitroanilino)heptanoic acid.
What is the SMILES notation for 7-(2-cyano-4-nitroanilino)heptanoic acid?
The canonical SMILES for 7-(2-cyano-4-nitroanilino)heptanoic acid is N#Cc1cc([N+](=O)[O-])ccc1NCCCCCCC(=O)O.
What is the InChIKey of 7-(2-cyano-4-nitroanilino)heptanoic acid?
The InChIKey is ZGLVNWPNQNSKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-10-11-9-12(17(20)21)6-7-13(11)16-8-4-2-1-3-5-14(18)19/h6-7,9,16H,1-5,8H2,(H,18,19).
What are the key properties of 7-(2-cyano-4-nitroanilino)heptanoic acid?
7-(2-cyano-4-nitroanilino)heptanoic acid has a molecular weight of 291.31 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyano-4-nitroanilino)heptanoic acid is sourced from PubChem (CID 24695067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).