3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid

C9H11NO4 — CID 53411746

IUPAC3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)O)=CC1N
InChIInChI=1S/C9H11NO4/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10/h2-4,6H,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyBJDIRCMGQJMEKR-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.01
Rot. Bonds2

About 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid

3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 53411746) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID53411746
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)O)=CC1N
InChIInChI=1S/C9H11NO4/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10/h2-4,6H,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyBJDIRCMGQJMEKR-UHFFFAOYSA-N
XLogP-0.01
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic 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-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 53411746) is 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid is CC1(C(=O)O)C=CC(C(=O)O)=CC1N.
What is the InChIKey of 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is BJDIRCMGQJMEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10/h2-4,6H,10H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 197.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 53411746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).