4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile

C12H11BrClN — CID 170500235

IUPAC4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(CBr)c(C=CCCCl)c1
InChIInChI=1S/C12H11BrClN/c13-8-12-5-4-10(9-15)7-11(12)3-1-2-6-14/h1,3-5,7H,2,6,8H2
InChIKeyPOMKWIKYJOVQPX-UHFFFAOYSA-N
MW284.58 g/mol
LogP4.10
Rot. Bonds4

About 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile

4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile (PubChem CID 170500235) has the molecular formula C12H11BrClN and a molecular weight of 284.58 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile
PubChem CID170500235
Molecular FormulaC12H11BrClN
Molecular Weight284.58 g/mol
Exact Mass282.98
IUPAC Name4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(CBr)c(C=CCCCl)c1
InChIInChI=1S/C12H11BrClN/c13-8-12-5-4-10(9-15)7-11(12)3-1-2-6-14/h1,3-5,7H,2,6,8H2
InChIKeyPOMKWIKYJOVQPX-UHFFFAOYSA-N
XLogP4.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile
CID 170496846
4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
CID 169477329
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile
CID 170499521
3,4-bis(chloromethyl)benzonitrile
CID 154362906
(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
CID 118821360
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
3-(3-azidoprop-1-enyl)-4-chlorobenzonitrile
CID 169461741
4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile
CID 169476302
4-(3-aminoprop-1-enyl)-3-chlorobenzonitrile
CID 169463560
4-(bromomethyl)-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170804057
3-[(E)-but-1-enyl]-4-formylbenzonitrile
CID 145008151

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile?
The IUPAC name of 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile (CID 170500235) is 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile.
What is the SMILES notation for 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile?
The canonical SMILES for 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile is N#Cc1ccc(CBr)c(C=CCCCl)c1.
What is the InChIKey of 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile?
The InChIKey is POMKWIKYJOVQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN/c13-8-12-5-4-10(9-15)7-11(12)3-1-2-6-14/h1,3-5,7H,2,6,8H2.
What are the key properties of 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile?
4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile has a molecular weight of 284.58 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile is sourced from PubChem (CID 170500235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).