(E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile

C9H4BrCl2N — CID 107989248

IUPAC(E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile
SMILESN#C/C=C(/Cl)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H4BrCl2N/c10-7-5-6(1-2-9(7)12)8(11)3-4-13/h1-3,5H/b8-3+
InChIKeyJHIJCJZSIXFKLB-FPYGCLRLSA-N
MW276.95 g/mol
LogP4.21
Rot. Bonds1

About (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile

(E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile (PubChem CID 107989248) has the molecular formula C9H4BrCl2N and a molecular weight of 276.95 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile
PubChem CID107989248
Molecular FormulaC9H4BrCl2N
Molecular Weight276.95 g/mol
Exact Mass274.89
IUPAC Name(E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile
SMILESN#C/C=C(/Cl)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H4BrCl2N/c10-7-5-6(1-2-9(7)12)8(11)3-4-13/h1-3,5H/b8-3+
InChIKeyJHIJCJZSIXFKLB-FPYGCLRLSA-N
XLogP4.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.95
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-chloro-3-(3-chloro-4-fluorophenyl)prop-2-enenitrile
CID 82879399
3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride
CID 130174117
(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile
CID 107954598
2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988493
3-bromo-N-(2-bromo-4-cyanophenyl)-4-chlorobenzamide
CID 103841848
(Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enenitrile
CID 67809240
3-bromo-4-chloro-N'-hydroxybenzenecarboximidamide
CID 115565457
(E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 97301480
(3-bromo-4-chlorophenyl)-(2,4,6-trichlorophenyl)methanone
CID 107998426
3-bromo-4-chloro-N-[4-(cyanomethoxy)phenyl]benzamide
CID 103841565
3-bromo-4-chloro-N-(2,4,6-tribromophenyl)benzamide
CID 107999237
[2-(3-bromo-4-chlorophenyl)-2-oxoethyl]carbamic acid
CID 126618585

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile (CID 107989248) is (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile is N#C/C=C(/Cl)c1ccc(Cl)c(Br)c1.
What is the InChIKey of (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile?
The InChIKey is JHIJCJZSIXFKLB-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H4BrCl2N/c10-7-5-6(1-2-9(7)12)8(11)3-4-13/h1-3,5H/b8-3+.
What are the key properties of (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile?
(E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile has a molecular weight of 276.95 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile is sourced from PubChem (CID 107989248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).