(E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid

C15H12BrNO2 — CID 170873379

IUPAC(E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cnccc1-c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H12BrNO2/c1-10(15(18)19)7-12-9-17-6-5-14(12)11-3-2-4-13(16)8-11/h2-9H,1H3,(H,18,19)/b10-7+
InChIKeyXNNZTEPLJLCDHK-JXMROGBWSA-N
MW318.17 g/mol
LogP4.00
Rot. Bonds3

About (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid

(E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid (PubChem CID 170873379) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid
PubChem CID170873379
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name(E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cnccc1-c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H12BrNO2/c1-10(15(18)19)7-12-9-17-6-5-14(12)11-3-2-4-13(16)8-11/h2-9H,1H3,(H,18,19)/b10-7+
InChIKeyXNNZTEPLJLCDHK-JXMROGBWSA-N
XLogP4.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenyl)-3-ethylpyridine
CID 118884339
(2R)-2-amino-2-[4-(3-bromophenyl)-3-pyridinyl]acetic acid
CID 165346016
3-[5-(3-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 79726796
4-(3-acetylphenyl)pyridine-3-carboxylic acid
CID 53229293
(E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoic acid
CID 22990266
5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 10112716
3-[4-(3-bromophenyl)-3-pyridinyl]propan-1-ol
CID 170887627
5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
CID 22742362
8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
CID 162319307
1-[4-(3-bromophenyl)-1,2-oxazol-5-yl]ethanone
CID 105423846
3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880494
3-(3-formyl-4-pyridinyl)benzonitrile
CID 59205208

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid (CID 170873379) is (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid is C/C(=C\c1cnccc1-c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid?
The InChIKey is XNNZTEPLJLCDHK-JXMROGBWSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-10(15(18)19)7-12-9-17-6-5-14(12)11-3-2-4-13(16)8-11/h2-9H,1H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid?
(E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid has a molecular weight of 318.17 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-bromophenyl)-3-pyridinyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).