5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid

C16H12BrNO3 — CID 72738376

IUPAC5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
SMILESO=C(C=Cc1ccccc1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H12BrNO3/c17-12-7-8-14(13(10-12)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,21)
InChIKeyXOPYHNMQRXOKKL-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.80
Rot. Bonds4

About 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid

5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid (PubChem CID 72738376) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
PubChem CID72738376
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
SMILESO=C(C=Cc1ccccc1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H12BrNO3/c17-12-7-8-14(13(10-12)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,21)
InChIKeyXOPYHNMQRXOKKL-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

2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
5-bromo-2-(prop-2-enoylamino)benzoic acid
CID 62072766
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid
CID 84552067
N-(2-bromo-4-fluorophenyl)-3-phenylprop-2-enamide
CID 74868716
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 19168705
methyl 5-bromo-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19168701
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid (CID 72738376) is 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid is O=C(C=Cc1ccccc1)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid?
The InChIKey is XOPYHNMQRXOKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-12-7-8-14(13(10-12)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,21).
What are the key properties of 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid?
5-bromo-2-(3-phenylprop-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 5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid is sourced from PubChem (CID 72738376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).