2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile

C11H10BrN — CID 169475513

IUPAC2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C=CCBr)cc1
InChIInChI=1S/C11H10BrN/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h1-6H,7-8H2
InChIKeyNLRYULMMPOKQGM-UHFFFAOYSA-N
MW236.11 g/mol
LogP3.16
Rot. Bonds3

About 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile

2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile (PubChem CID 169475513) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile
PubChem CID169475513
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C=CCBr)cc1
InChIInChI=1S/C11H10BrN/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h1-6H,7-8H2
InChIKeyNLRYULMMPOKQGM-UHFFFAOYSA-N
XLogP3.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 53.16
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

2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile
CID 170486977
methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate
CID 170500920
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452
1-(3-bromoprop-1-enyl)-4-tert-butylbenzene
CID 79323485
4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile
CID 57091596
4-(3-bromoprop-1-enyl)-1,2-difluorobenzene
CID 4997890
2-(4-hydroxyphenyl)acetonitrile
CID 26548
tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
4-(4-ethylphenyl)but-3-enenitrile
CID 170799212
1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene
CID 67947553
4-(3-bromoprop-1-enyl)-N,N-diphenylaniline
CID 169476559
1-bromo-4-[(E)-3-bromoprop-1-enyl]-2-fluorobenzene
CID 81440266

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile (CID 169475513) is 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile is N#CCc1ccc(C=CCBr)cc1.
What is the InChIKey of 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile?
The InChIKey is NLRYULMMPOKQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h1-6H,7-8H2.
What are the key properties of 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile?
2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile has a molecular weight of 236.11 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile is sourced from PubChem (CID 169475513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).