1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid

C7H10N2O2 — CID 23043415

IUPAC1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CCC(N)(C(=O)O)C=C1
InChIInChI=1S/C7H10N2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h1-3H,4,8-9H2,(H,10,11)
InChIKeyVJSWHFHHDROXKV-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.43
Rot. Bonds1

About 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid

1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 23043415) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID23043415
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CCC(N)(C(=O)O)C=C1
InChIInChI=1S/C7H10N2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h1-3H,4,8-9H2,(H,10,11)
InChIKeyVJSWHFHHDROXKV-UHFFFAOYSA-N
XLogP-0.43
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1,4-diaminocyclohexa-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

Related Compounds

m-Diaminobenzoic acid
CID 23513416
4-Hydroxyazobenzene-4-carboxylic acid
CID 129867622
3-Amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 70399822
m-Diaminobenzoic acid dihydrochloride
CID 129777485
4-Nitroaniline p-carboxylic
CID 133064019
1-Amino-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67805788
4-Amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 157889236
1-Amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid
CID 19050510
4-Amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 21153830
1-Aminocyclohexa-2,4-diene-1-carboxylic acid
CID 22179098
4-Aminocyclohexa-2,4-diene-1-carboxylic acid
CID 23292689
5-Aminocyclohexa-2,4-diene-1-carboxylic acid
CID 45089105

Frequently Asked Questions

What is the IUPAC name of 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid (CID 23043415) is 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid is NC1=CCC(N)(C(=O)O)C=C1.
What is the InChIKey of 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VJSWHFHHDROXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h1-3H,4,8-9H2,(H,10,11).
What are the key properties of 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid?
1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of -0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 23043415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).