2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile

C12H12BrNO — CID 131399567

IUPAC2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
SMILESCCc1ccc(C#N)c(C(Br)C(C)=O)c1
InChIInChI=1S/C12H12BrNO/c1-3-9-4-5-10(7-14)11(6-9)12(13)8(2)15/h4-6,12H,3H2,1-2H3
InChIKeyVZGLWQFMISFEMI-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.15
Rot. Bonds3

About 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile

2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile (PubChem CID 131399567) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
PubChem CID131399567
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
SMILESCCc1ccc(C#N)c(C(Br)C(C)=O)c1
InChIInChI=1S/C12H12BrNO/c1-3-9-4-5-10(7-14)11(6-9)12(13)8(2)15/h4-6,12H,3H2,1-2H3
InChIKeyVZGLWQFMISFEMI-UHFFFAOYSA-N
XLogP3.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
CID 131366426
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
CID 131555518
1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 134615984
methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134649407
1-bromo-1-[2-bromo-5-(hydroxymethyl)phenyl]propan-2-one
CID 131190688
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
CID 131168219
1-bromo-1-[5-(hydroxymethyl)-2-iodophenyl]propan-2-one
CID 131145021
3-(1-bromoethyl)-4-cyanobenzoic acid
CID 68517413
2-(1-bromo-2-oxopropyl)-3-ethoxybenzonitrile
CID 131483328
1-bromo-1-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
CID 131054434

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile (CID 131399567) is 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile is CCc1ccc(C#N)c(C(Br)C(C)=O)c1.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile?
The InChIKey is VZGLWQFMISFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-3-9-4-5-10(7-14)11(6-9)12(13)8(2)15/h4-6,12H,3H2,1-2H3.
What are the key properties of 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile?
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile has a molecular weight of 266.14 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile is sourced from PubChem (CID 131399567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).