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

C14H13NO4 — CID 174885548

IUPAC4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESNc1ccccc1C1=CCC(C(=O)O)(C(=O)O)C=C1
InChIInChI=1S/C14H13NO4/c15-11-4-2-1-3-10(11)9-5-7-14(8-6-9,12(16)17)13(18)19/h1-7H,8,15H2,(H,16,17)(H,18,19)
InChIKeyFELJPOQDXFNSKL-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.77
Rot. Bonds3

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

4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 174885548) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID174885548
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESNc1ccccc1C1=CCC(C(=O)O)(C(=O)O)C=C1
InChIInChI=1S/C14H13NO4/c15-11-4-2-1-3-10(11)9-5-7-14(8-6-9,12(16)17)13(18)19/h1-7H,8,15H2,(H,16,17)(H,18,19)
InChIKeyFELJPOQDXFNSKL-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
CID 175214208
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 69344800
2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol
CID 174821956
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
2-cyclohepta-1,4,6-trien-1-ylaniline
CID 134382260
2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid
CID 88844306
1-N',1-N'-dicyclopentyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxamide
CID 154003209
benzene-1,2-diamine;carbonic acid
CID 22256139
4-(2-fluorophenyl)cyclohexa-2,4-diene-1,1-diol
CID 174312893
4-[2-[2-(2-phenylphenyl)phenyl]phenyl]cyclohexa-2,4-diene-1,1-dicarbaldehyde
CID 171776171

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 174885548) is 4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid is Nc1ccccc1C1=CCC(C(=O)O)(C(=O)O)C=C1.
What is the InChIKey of 4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is FELJPOQDXFNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c15-11-4-2-1-3-10(11)9-5-7-14(8-6-9,12(16)17)13(18)19/h1-7H,8,15H2,(H,16,17)(H,18,19).
What are the key properties of 4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid?
4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)cyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 174885548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).