3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid

C7H8ClNO2 — CID 19103346

IUPAC3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid
SMILESNC1(Cl)C=CCC(C(=O)O)=C1
InChIInChI=1S/C7H8ClNO2/c8-7(9)3-1-2-5(4-7)6(10)11/h1,3-4H,2,9H2,(H,10,11)
InChIKeyQATBVDYJIHMKOX-UHFFFAOYSA-N
MW173.60 g/mol
LogP0.85
Rot. Bonds1

About 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid

3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 19103346) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID19103346
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid
SMILESNC1(Cl)C=CCC(C(=O)O)=C1
InChIInChI=1S/C7H8ClNO2/c8-7(9)3-1-2-5(4-7)6(10)11/h1,3-4H,2,9H2,(H,10,11)
InChIKeyQATBVDYJIHMKOX-UHFFFAOYSA-N
XLogP0.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic 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 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid (CID 19103346) is 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid is NC1(Cl)C=CCC(C(=O)O)=C1.
What is the InChIKey of 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is QATBVDYJIHMKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2/c8-7(9)3-1-2-5(4-7)6(10)11/h1,3-4H,2,9H2,(H,10,11).
What are the key properties of 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid?
3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 173.60 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-chlorocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 19103346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).