(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile

C16H10BrNO2 — CID 21381885

IUPAC(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(Br)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H10BrNO2/c17-14-9-11(6-7-15(14)19)8-13(10-18)16(20)12-4-2-1-3-5-12/h1-9,19H/b13-8+
InChIKeyURJSREYCLGZHEP-MDWZMJQESA-N
MW328.17 g/mol
LogP3.94
Rot. Bonds3

About (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile

(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 21381885) has the molecular formula C16H10BrNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
PubChem CID21381885
Molecular FormulaC16H10BrNO2
Molecular Weight328.17 g/mol
Exact Mass326.99
IUPAC Name(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(Br)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H10BrNO2/c17-14-9-11(6-7-15(14)19)8-13(10-18)16(20)12-4-2-1-3-5-12/h1-9,19H/b13-8+
InChIKeyURJSREYCLGZHEP-MDWZMJQESA-N
XLogP3.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3481219
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile (CID 21381885) is (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is URJSREYCLGZHEP-MDWZMJQESA-N. The full InChI is InChI=1S/C16H10BrNO2/c17-14-9-11(6-7-15(14)19)8-13(10-18)16(20)12-4-2-1-3-5-12/h1-9,19H/b13-8+.
What are the key properties of (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 328.17 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 21381885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).