3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid

C11H10N2O2 — CID 167182576

IUPAC3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C/N=C1\C=CC(C(=O)O)=C\C1=N/C=C
InChIInChI=1S/C11H10N2O2/c1-3-12-9-6-5-8(11(14)15)7-10(9)13-4-2/h3-7H,1-2H2,(H,14,15)/b12-9+,13-10+
InChIKeyYIZNKADYSISIKQ-JOWSBRCASA-N
MW202.21 g/mol
LogP1.74
Rot. Bonds3

About 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid

3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 167182576) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID167182576
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C/N=C1\C=CC(C(=O)O)=C\C1=N/C=C
InChIInChI=1S/C11H10N2O2/c1-3-12-9-6-5-8(11(14)15)7-10(9)13-4-2/h3-7H,1-2H2,(H,14,15)/b12-9+,13-10+
InChIKeyYIZNKADYSISIKQ-JOWSBRCASA-N
XLogP1.74
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3,4-bis(ethenylimino)cyclohexa-1,5-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 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid (CID 167182576) is 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid is C=C/N=C1\C=CC(C(=O)O)=C\C1=N/C=C.
What is the InChIKey of 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is YIZNKADYSISIKQ-JOWSBRCASA-N. The full InChI is InChI=1S/C11H10N2O2/c1-3-12-9-6-5-8(11(14)15)7-10(9)13-4-2/h3-7H,1-2H2,(H,14,15)/b12-9+,13-10+.
What are the key properties of 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid?
3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 167182576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).