4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile

C18H14BrN3 — CID 1303580

IUPAC4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C18H14BrN3/c1-22(2)18-8-5-14(10-17(18)19)9-16(12-21)15-6-3-13(11-20)4-7-15/h3-10H,1-2H3/b16-9+
InChIKeySVNNGGUODDIASK-CXUHLZMHSA-N
MW352.24 g/mol
LogP4.45
Rot. Bonds3

About 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile

4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile (PubChem CID 1303580) has the molecular formula C18H14BrN3 and a molecular weight of 352.24 g/mol. Its IUPAC name is 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile
PubChem CID1303580
Molecular FormulaC18H14BrN3
Molecular Weight352.24 g/mol
Exact Mass351.04
IUPAC Name4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C18H14BrN3/c1-22(2)18-8-5-14(10-17(18)19)9-16(12-21)15-6-3-13(11-20)4-7-15/h3-10H,1-2H3/b16-9+
InChIKeySVNNGGUODDIASK-CXUHLZMHSA-N
XLogP4.45
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile
CID 126373068
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-(dimethylamino)phenyl]prop-2-enenitrile
CID 7448038
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 172915022
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile
CID 126372587
4-[(Z)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzonitrile
CID 967403

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile (CID 1303580) is 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile is CN(C)c1ccc(/C=C(\C#N)c2ccc(C#N)cc2)cc1Br.
What is the InChIKey of 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile?
The InChIKey is SVNNGGUODDIASK-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H14BrN3/c1-22(2)18-8-5-14(10-17(18)19)9-16(12-21)15-6-3-13(11-20)4-7-15/h3-10H,1-2H3/b16-9+.
What are the key properties of 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile?
4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile has a molecular weight of 352.24 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]benzonitrile is sourced from PubChem (CID 1303580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).