2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid

C16H12BrNO3 — CID 54554141

IUPAC2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1cccc(Br)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H12BrNO3/c17-12-5-3-4-11(10-12)8-9-15(19)18-14-7-2-1-6-13(14)16(20)21/h1-10H,(H,18,19)(H,20,21)
InChIKeyZLZDUWBNYQXYDS-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.80
Rot. Bonds4

About 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid

2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid (PubChem CID 54554141) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
PubChem CID54554141
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1cccc(Br)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H12BrNO3/c17-12-5-3-4-11(10-12)8-9-15(19)18-14-7-2-1-6-13(14)16(20)21/h1-10H,(H,18,19)(H,20,21)
InChIKeyZLZDUWBNYQXYDS-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
3-(3-bromophenyl)-N-[2-(hydroxymethyl)phenyl]prop-2-enamide
CID 76905377
2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 67889860
(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 2671445
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
CID 67531419
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate
CID 66680219
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid (CID 54554141) is 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid is O=C(C=Cc1cccc(Br)c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is ZLZDUWBNYQXYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-12-5-3-4-11(10-12)8-9-15(19)18-14-7-2-1-6-13(14)16(20)21/h1-10H,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid?
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 346.18 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 54554141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).