(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile

C12H12BrN — CID 58719896

IUPAC(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile
SMILESCC(C)/C=C(\C#N)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-9(2)7-11(8-14)10-3-5-12(13)6-4-10/h3-7,9H,1-2H3/b11-7+
InChIKeyBIKQBMZNBUZIDO-YRNVUSSQSA-N
MW250.14 g/mol
LogP4.01
Rot. Bonds2

About (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile

(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile (PubChem CID 58719896) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile
PubChem CID58719896
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile
SMILESCC(C)/C=C(\C#N)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-9(2)7-11(8-14)10-3-5-12(13)6-4-10/h3-7,9H,1-2H3/b11-7+
InChIKeyBIKQBMZNBUZIDO-YRNVUSSQSA-N
XLogP4.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile?
The IUPAC name of (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile (CID 58719896) is (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile?
The canonical SMILES for (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile is CC(C)/C=C(\C#N)c1ccc(Br)cc1.
What is the InChIKey of (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile?
The InChIKey is BIKQBMZNBUZIDO-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H12BrN/c1-9(2)7-11(8-14)10-3-5-12(13)6-4-10/h3-7,9H,1-2H3/b11-7+.
What are the key properties of (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile?
(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile has a molecular weight of 250.14 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 58719896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).