3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile

C17H14BrNO2 — CID 2865718

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1cc(Br)c(C=C(C#N)c2ccccc2)cc1OC
InChIInChI=1S/C17H14BrNO2/c1-20-16-9-13(15(18)10-17(16)21-2)8-14(11-19)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeySOZVJDKXECBNOC-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.53
Rot. Bonds4

About 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile

3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 2865718) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID2865718
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1cc(Br)c(C=C(C#N)c2ccccc2)cc1OC
InChIInChI=1S/C17H14BrNO2/c1-20-16-9-13(15(18)10-17(16)21-2)8-14(11-19)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeySOZVJDKXECBNOC-UHFFFAOYSA-N
XLogP4.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375076
(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202763
(Z)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202762
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
3-(4-hydrazinyl-2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 71438096

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile (CID 2865718) is 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile is COc1cc(Br)c(C=C(C#N)c2ccccc2)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is SOZVJDKXECBNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-20-16-9-13(15(18)10-17(16)21-2)8-14(11-19)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile?
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 344.21 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 2865718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).