4-(4-nitroanilino)hex-5-enoic acid

C12H14N2O4 — CID 139266992

IUPAC4-(4-nitroanilino)hex-5-enoic acid
SMILESC=CC(CCC(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4/c1-2-9(5-8-12(15)16)13-10-3-6-11(7-4-10)14(17)18/h2-4,6-7,9,13H,1,5,8H2,(H,15,16)
InChIKeyCDKQBSUQOQQNDW-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.43
Rot. Bonds7

About 4-(4-nitroanilino)hex-5-enoic acid

4-(4-nitroanilino)hex-5-enoic acid (PubChem CID 139266992) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(4-nitroanilino)hex-5-enoic acid.

Molecular Properties

Compound Name4-(4-nitroanilino)hex-5-enoic acid
PubChem CID139266992
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-(4-nitroanilino)hex-5-enoic acid
SMILESC=CC(CCC(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4/c1-2-9(5-8-12(15)16)13-10-3-6-11(7-4-10)14(17)18/h2-4,6-7,9,13H,1,5,8H2,(H,15,16)
InChIKeyCDKQBSUQOQQNDW-UHFFFAOYSA-N
XLogP2.43
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-nitroanilino)hex-5-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitroanilino)hex-5-enoic acid?
The IUPAC name of 4-(4-nitroanilino)hex-5-enoic acid (CID 139266992) is 4-(4-nitroanilino)hex-5-enoic acid.
What is the SMILES notation for 4-(4-nitroanilino)hex-5-enoic acid?
The canonical SMILES for 4-(4-nitroanilino)hex-5-enoic acid is C=CC(CCC(=O)O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitroanilino)hex-5-enoic acid?
The InChIKey is CDKQBSUQOQQNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-9(5-8-12(15)16)13-10-3-6-11(7-4-10)14(17)18/h2-4,6-7,9,13H,1,5,8H2,(H,15,16).
What are the key properties of 4-(4-nitroanilino)hex-5-enoic acid?
4-(4-nitroanilino)hex-5-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)hex-5-enoic acid is sourced from PubChem (CID 139266992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).