4-(3-bromoprop-1-en-2-yl)benzonitrile

C10H8BrN — CID 130210199

IUPAC4-(3-bromoprop-1-en-2-yl)benzonitrile
SMILESC=C(CBr)c1ccc(C#N)cc1
InChIInChI=1S/C10H8BrN/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2-5H,1,6H2
InChIKeyKVQUJMYNBAVUSL-UHFFFAOYSA-N
MW222.08 g/mol
LogP2.97
Rot. Bonds2

About 4-(3-bromoprop-1-en-2-yl)benzonitrile

4-(3-bromoprop-1-en-2-yl)benzonitrile (PubChem CID 130210199) has the molecular formula C10H8BrN and a molecular weight of 222.08 g/mol. Its IUPAC name is 4-(3-bromoprop-1-en-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromoprop-1-en-2-yl)benzonitrile
PubChem CID130210199
Molecular FormulaC10H8BrN
Molecular Weight222.08 g/mol
Exact Mass220.98
IUPAC Name4-(3-bromoprop-1-en-2-yl)benzonitrile
SMILESC=C(CBr)c1ccc(C#N)cc1
InChIInChI=1S/C10H8BrN/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2-5H,1,6H2
InChIKeyKVQUJMYNBAVUSL-UHFFFAOYSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.97
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-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
CID 122403774
4-(4-cyanophenyl)pent-4-enoic acid
CID 102579433
1-(3-bromoprop-1-en-2-yl)-4-chlorobenzene
CID 11253250
4-(1-phenylethenyl)benzonitrile
CID 11977035
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-cyanobenzoyl bromide
CID 22321969
4-[1-(4-chlorophenyl)ethenyl]benzonitrile
CID 54481297
4-(2-phenylprop-2-enylamino)benzonitrile
CID 113288086
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424
4-[(E)-1-(dimethylamino)prop-1-enyl]benzonitrile
CID 134569639
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
CID 121012832

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-en-2-yl)benzonitrile?
The IUPAC name of 4-(3-bromoprop-1-en-2-yl)benzonitrile (CID 130210199) is 4-(3-bromoprop-1-en-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-bromoprop-1-en-2-yl)benzonitrile?
The canonical SMILES for 4-(3-bromoprop-1-en-2-yl)benzonitrile is C=C(CBr)c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-bromoprop-1-en-2-yl)benzonitrile?
The InChIKey is KVQUJMYNBAVUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2-5H,1,6H2.
What are the key properties of 4-(3-bromoprop-1-en-2-yl)benzonitrile?
4-(3-bromoprop-1-en-2-yl)benzonitrile has a molecular weight of 222.08 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-en-2-yl)benzonitrile is sourced from PubChem (CID 130210199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).