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

C9H10N2O2 — CID 144570174

IUPAC3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid
SMILESC/N=C1\C=CC(C(=O)O)=C\C1=N/C
InChIInChI=1S/C9H10N2O2/c1-10-7-4-3-6(9(12)13)5-8(7)11-2/h3-5H,1-2H3,(H,12,13)/b10-7+,11-8+
InChIKeySEAHCLKBISLHHD-AMMQDNIMSA-N
MW178.19 g/mol
LogP0.71
Rot. Bonds1

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

3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 144570174) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID144570174
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid
SMILESC/N=C1\C=CC(C(=O)O)=C\C1=N/C
InChIInChI=1S/C9H10N2O2/c1-10-7-4-3-6(9(12)13)5-8(7)11-2/h3-5H,1-2H3,(H,12,13)/b10-7+,11-8+
InChIKeySEAHCLKBISLHHD-AMMQDNIMSA-N
XLogP0.71
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.71
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(methylimino)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

Related Compounds

2,2-Dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid
CID 155527596
5-Carboxyindole-2-one
CID 46739852
p-Diazo-benzoesaure
CID 54138563
(E)-2-ethenyl-5,5,5-trifluoro-4-methyliminopent-2-enoic acid
CID 162685803
(2R)-2-ethyl-3-oxo-2H-quinoxaline-6-carboxylic acid
CID 119057458
(5Z,7Z)-6,7-dimethyldibenzo[e,g][1,4]diazocine-3,10-dicarboxylic acid
CID 119078039
p-Diazozimtsaure
CID 129643363
(2S)-2-(trifluoromethyl)-2H-benzimidazole-5-carboxylic acid
CID 124420420
(2R)-2-(trifluoromethyl)-2H-benzimidazole-5-carboxylic acid
CID 124420421
2-Oxobenzimidazole-5-carboxylic acid
CID 1284950
(4-Carboxycyclohexa-2,4-dien-1-ylidene)-(dimethylamino)-formylazanium
CID 53781205
2H-quinoxalin-2-ide-6-carboxylic acid;yttrium
CID 57602985

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid (CID 144570174) is 3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid is C/N=C1\C=CC(C(=O)O)=C\C1=N/C.
What is the InChIKey of 3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is SEAHCLKBISLHHD-AMMQDNIMSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-10-7-4-3-6(9(12)13)5-8(7)11-2/h3-5H,1-2H3,(H,12,13)/b10-7+,11-8+.
What are the key properties of 3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid?
3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 144570174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).