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

C9H11NO4 — CID 159773640

IUPAC2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)=C(N)C1C(=O)O
InChIInChI=1S/C9H11NO4/c1-4-2-3-5(8(11)12)7(10)6(4)9(13)14/h2,6H,3,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyWJNVFUHCFNHKIV-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.33
Rot. Bonds2

About 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid

2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid (PubChem CID 159773640) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid
PubChem CID159773640
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)=C(N)C1C(=O)O
InChIInChI=1S/C9H11NO4/c1-4-2-3-5(8(11)12)7(10)6(4)9(13)14/h2,6H,3,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyWJNVFUHCFNHKIV-UHFFFAOYSA-N
XLogP0.33
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 ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid (CID 159773640) is 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid is CC1=CCC(C(=O)O)=C(N)C1C(=O)O.
What is the InChIKey of 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid?
The InChIKey is WJNVFUHCFNHKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-2-3-5(8(11)12)7(10)6(4)9(13)14/h2,6H,3,10H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid?
2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 159773640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).