4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile

C17H10Br2N2 — CID 126373068

IUPAC4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile
SMILESCc1c(Br)cc(/C=C(/C#N)c2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C17H10Br2N2/c1-11-16(18)7-13(8-17(11)19)6-15(10-21)14-4-2-12(9-20)3-5-14/h2-8H,1H3/b15-6-
InChIKeyUWWPNJQJVSBTAX-UUASQNMZSA-N
MW402.09 g/mol
LogP5.46
Rot. Bonds2

About 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile

4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile (PubChem CID 126373068) has the molecular formula C17H10Br2N2 and a molecular weight of 402.09 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile
PubChem CID126373068
Molecular FormulaC17H10Br2N2
Molecular Weight402.09 g/mol
Exact Mass399.92
IUPAC Name4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile
SMILESCc1c(Br)cc(/C=C(/C#N)c2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C17H10Br2N2/c1-11-16(18)7-13(8-17(11)19)6-15(10-21)14-4-2-12(9-20)3-5-14/h2-8H,1H3/b15-6-
InChIKeyUWWPNJQJVSBTAX-UUASQNMZSA-N
XLogP5.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.09
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile
CID 1303580
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile
CID 126372587
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 126372283
4-[1-cyano-2-(5-methylfuran-2-yl)ethenyl]benzonitrile
CID 2968800
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
CID 2223135
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 124652335
4-[(Z)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzonitrile
CID 967403

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile (CID 126373068) is 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile is Cc1c(Br)cc(/C=C(/C#N)c2ccc(C#N)cc2)cc1Br.
What is the InChIKey of 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile?
The InChIKey is UWWPNJQJVSBTAX-UUASQNMZSA-N. The full InChI is InChI=1S/C17H10Br2N2/c1-11-16(18)7-13(8-17(11)19)6-15(10-21)14-4-2-12(9-20)3-5-14/h2-8H,1H3/b15-6-.
What are the key properties of 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile?
4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile has a molecular weight of 402.09 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 126373068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).