2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid

C15H11BrN2O3 — CID 77003733

IUPAC2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESO=C(C=Cc1ccccc1Br)Nc1ncccc1C(=O)O
InChIInChI=1S/C15H11BrN2O3/c16-12-6-2-1-4-10(12)7-8-13(19)18-14-11(15(20)21)5-3-9-17-14/h1-9H,(H,20,21)(H,17,18,19)
InChIKeyYYMNHEABDBMTEZ-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.19
Rot. Bonds4

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

2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid (PubChem CID 77003733) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
PubChem CID77003733
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESO=C(C=Cc1ccccc1Br)Nc1ncccc1C(=O)O
InChIInChI=1S/C15H11BrN2O3/c16-12-6-2-1-4-10(12)7-8-13(19)18-14-11(15(20)21)5-3-9-17-14/h1-9H,(H,20,21)(H,17,18,19)
InChIKeyYYMNHEABDBMTEZ-UHFFFAOYSA-N
XLogP3.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 77071914
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 91422896
2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 77003732
(E)-3-(2-bromophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 9414496
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
2-(pyridine-2-carbonylamino)pyridine-3-carboxylic acid
CID 63654263
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
2-formamidopyridine-3-carboxylic acid
CID 54137252
2,6-bis[(E)-2-(2-bromophenyl)ethenyl]pyridine-3,5-dicarboxylic acid
CID 11763161
(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide
CID 115344427

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid (CID 77003733) is 2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid is O=C(C=Cc1ccccc1Br)Nc1ncccc1C(=O)O.
What is the InChIKey of 2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The InChIKey is YYMNHEABDBMTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-12-6-2-1-4-10(12)7-8-13(19)18-14-11(15(20)21)5-3-9-17-14/h1-9H,(H,20,21)(H,17,18,19).
What are the key properties of 2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid?
2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid has a molecular weight of 347.17 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 77003733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).