1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

C14H13NO4 — CID 67746435

IUPAC1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESNc1ccccc1C1(C(=O)O)C=CC(C(=O)O)C=C1
InChIInChI=1S/C14H13NO4/c15-11-4-2-1-3-10(11)14(13(18)19)7-5-9(6-8-14)12(16)17/h1-9H,15H2,(H,16,17)(H,18,19)
InChIKeyOSLPIYADPKBKAR-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.42
Rot. Bonds3

About 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (PubChem CID 67746435) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
PubChem CID67746435
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESNc1ccccc1C1(C(=O)O)C=CC(C(=O)O)C=C1
InChIInChI=1S/C14H13NO4/c15-11-4-2-1-3-10(11)14(13(18)19)7-5-9(6-8-14)12(16)17/h1-9H,15H2,(H,16,17)(H,18,19)
InChIKeyOSLPIYADPKBKAR-UHFFFAOYSA-N
XLogP1.42
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (CID 67746435) is 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is Nc1ccccc1C1(C(=O)O)C=CC(C(=O)O)C=C1.
What is the InChIKey of 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The InChIKey is OSLPIYADPKBKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c15-11-4-2-1-3-10(11)14(13(18)19)7-5-9(6-8-14)12(16)17/h1-9H,15H2,(H,16,17)(H,18,19).
What are the key properties of 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 67746435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).