6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid

C13H17NO2 — CID 70187782

IUPAC6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CCC1=CC(N)C(CC=C)(C(=O)O)C=C1
InChIInChI=1S/C13H17NO2/c1-3-5-10-6-8-13(7-4-2,12(15)16)11(14)9-10/h3-4,6,8-9,11H,1-2,5,7,14H2,(H,15,16)
InChIKeyNQLDZVFXBQNKNI-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.03
Rot. Bonds5

About 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid

6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70187782) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70187782
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CCC1=CC(N)C(CC=C)(C(=O)O)C=C1
InChIInChI=1S/C13H17NO2/c1-3-5-10-6-8-13(7-4-2,12(15)16)11(14)9-10/h3-4,6,8-9,11H,1-2,5,7,14H2,(H,15,16)
InChIKeyNQLDZVFXBQNKNI-UHFFFAOYSA-N
XLogP2.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-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 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 70187782) is 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid is C=CCC1=CC(N)C(CC=C)(C(=O)O)C=C1.
What is the InChIKey of 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NQLDZVFXBQNKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-5-10-6-8-13(7-4-2,12(15)16)11(14)9-10/h3-4,6,8-9,11H,1-2,5,7,14H2,(H,15,16).
What are the key properties of 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70187782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).