2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile

C13H12BrNO — CID 62393572

IUPAC2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile
SMILESN#Cc1ccccc1CC(Br)C(=O)C1CC1
InChIInChI=1S/C13H12BrNO/c14-12(13(16)9-5-6-9)7-10-3-1-2-4-11(10)8-15/h1-4,9,12H,5-7H2
InChIKeyFHUILRRWYXOBTB-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.84
Rot. Bonds4

About 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile

2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile (PubChem CID 62393572) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile
PubChem CID62393572
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile
SMILESN#Cc1ccccc1CC(Br)C(=O)C1CC1
InChIInChI=1S/C13H12BrNO/c14-12(13(16)9-5-6-9)7-10-3-1-2-4-11(10)8-15/h1-4,9,12H,5-7H2
InChIKeyFHUILRRWYXOBTB-UHFFFAOYSA-N
XLogP2.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile?
The IUPAC name of 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile (CID 62393572) is 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile.
What is the SMILES notation for 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile?
The canonical SMILES for 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile is N#Cc1ccccc1CC(Br)C(=O)C1CC1.
What is the InChIKey of 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile?
The InChIKey is FHUILRRWYXOBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c14-12(13(16)9-5-6-9)7-10-3-1-2-4-11(10)8-15/h1-4,9,12H,5-7H2.
What are the key properties of 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile?
2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile has a molecular weight of 278.15 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-cyclopropyl-3-oxopropyl)benzonitrile is sourced from PubChem (CID 62393572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).