2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile

C12H12BrN — CID 69255455

IUPAC2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile
SMILESCC(C)C(C#N)=Cc1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-9(2)11(8-14)7-10-3-5-12(13)6-4-10/h3-7,9H,1-2H3
InChIKeyRTWKDQOWQNHSGP-UHFFFAOYSA-N
MW250.14 g/mol
LogP4.01
Rot. Bonds2

About 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile

2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile (PubChem CID 69255455) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile
PubChem CID69255455
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile
SMILESCC(C)C(C#N)=Cc1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-9(2)11(8-14)7-10-3-5-12(13)6-4-10/h3-7,9H,1-2H3
InChIKeyRTWKDQOWQNHSGP-UHFFFAOYSA-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 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile?
The IUPAC name of 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile (CID 69255455) is 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile?
The canonical SMILES for 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile is CC(C)C(C#N)=Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile?
The InChIKey is RTWKDQOWQNHSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-9(2)11(8-14)7-10-3-5-12(13)6-4-10/h3-7,9H,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile?
2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile 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 2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile is sourced from PubChem (CID 69255455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).