2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid

C19H16BrNO3 — CID 4550310

IUPAC2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid
SMILESO=C1CC(c2ccccc2)CC(Nc2ccccc2C(=O)O)=C1Br
InChIInChI=1S/C19H16BrNO3/c20-18-16(21-15-9-5-4-8-14(15)19(23)24)10-13(11-17(18)22)12-6-2-1-3-7-12/h1-9,13,21H,10-11H2,(H,23,24)
InChIKeyPWGOZHDEEAOQRO-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.55
Rot. Bonds4

About 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid

2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid (PubChem CID 4550310) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid
PubChem CID4550310
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid
SMILESO=C1CC(c2ccccc2)CC(Nc2ccccc2C(=O)O)=C1Br
InChIInChI=1S/C19H16BrNO3/c20-18-16(21-15-9-5-4-8-14(15)19(23)24)10-13(11-17(18)22)12-6-2-1-3-7-12/h1-9,13,21H,10-11H2,(H,23,24)
InChIKeyPWGOZHDEEAOQRO-UHFFFAOYSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-phenylcyclobutyl)amino]benzoic acid
CID 43632305
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[2-(2-hydroxyethyl)anilino]benzoic acid
CID 10956213
2-[(4-cyclopropylbenzoyl)amino]benzoic acid
CID 126822246
2-(2-bromo-3-chloroanilino)benzoic acid
CID 103480389
2-methylidene-5-phenylcyclohexane-1,3-dione
CID 54567672
2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid
CID 156702945
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
3-(2-methoxyanilino)-5-phenyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one
CID 13002447
2-(4-hydroxyanilino)benzoic acid
CID 11593806

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid (CID 4550310) is 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid is O=C1CC(c2ccccc2)CC(Nc2ccccc2C(=O)O)=C1Br.
What is the InChIKey of 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid?
The InChIKey is PWGOZHDEEAOQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c20-18-16(21-15-9-5-4-8-14(15)19(23)24)10-13(11-17(18)22)12-6-2-1-3-7-12/h1-9,13,21H,10-11H2,(H,23,24).
What are the key properties of 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid?
2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid has a molecular weight of 386.25 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-oxo-5-phenylcyclohexen-1-yl)amino]benzoic acid is sourced from PubChem (CID 4550310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).