6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid

C14H14N2O4 — CID 70193751

IUPAC6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(N)C=CC(c2cccc(C(=O)O)c2)=CC1C(=O)O
InChIInChI=1S/C14H14N2O4/c15-14(16)5-4-9(7-11(14)13(19)20)8-2-1-3-10(6-8)12(17)18/h1-7,11H,15-16H2,(H,17,18)(H,19,20)
InChIKeyUCIRXKCHJRUVJC-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.65
Rot. Bonds3

About 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid

6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70193751) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70193751
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(N)C=CC(c2cccc(C(=O)O)c2)=CC1C(=O)O
InChIInChI=1S/C14H14N2O4/c15-14(16)5-4-9(7-11(14)13(19)20)8-2-1-3-10(6-8)12(17)18/h1-7,11H,15-16H2,(H,17,18)(H,19,20)
InChIKeyUCIRXKCHJRUVJC-UHFFFAOYSA-N
XLogP0.65
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174490468
6-fluoro-6-hydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 154825090
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-pyridin-3-ylbenzoic acid
CID 2795575
3-(4-carboxyphenyl)benzoic acid
CID 11550488
6-(butylcarbamoyl)-4-[3-(butylcarbamoyl)phenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 67859307
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 70193751) is 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid is NC1(N)C=CC(c2cccc(C(=O)O)c2)=CC1C(=O)O.
What is the InChIKey of 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UCIRXKCHJRUVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c15-14(16)5-4-9(7-11(14)13(19)20)8-2-1-3-10(6-8)12(17)18/h1-7,11H,15-16H2,(H,17,18)(H,19,20).
What are the key properties of 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70193751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).