2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile

C12H12BrNO2 — CID 170838148

IUPAC2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile
SMILESCOc1ccc(C(=O)C(C)Br)c(CC#N)c1
InChIInChI=1S/C12H12BrNO2/c1-8(13)12(15)11-4-3-10(16-2)7-9(11)5-6-14/h3-4,7-8H,5H2,1-2H3
InChIKeyJDJKDQDJVIFICT-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.73
Rot. Bonds4

About 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile

2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile (PubChem CID 170838148) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile
PubChem CID170838148
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile
SMILESCOc1ccc(C(=O)C(C)Br)c(CC#N)c1
InChIInChI=1S/C12H12BrNO2/c1-8(13)12(15)11-4-3-10(16-2)7-9(11)5-6-14/h3-4,7-8H,5H2,1-2H3
InChIKeyJDJKDQDJVIFICT-UHFFFAOYSA-N
XLogP2.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
CID 170838069
2-bromo-1-[2-(bromomethyl)-5-methoxyphenyl]propan-1-one
CID 131405808
2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile
CID 131609432
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid
CID 79786478
2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134619118
2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
2-bromo-1-[2-(bromomethyl)-4-chlorophenyl]propan-1-one
CID 130779133
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one
CID 170838047
methyl 4-amino-2-(cyanomethyl)benzoate
CID 90165575

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile (CID 170838148) is 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile is COc1ccc(C(=O)C(C)Br)c(CC#N)c1.
What is the InChIKey of 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile?
The InChIKey is JDJKDQDJVIFICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-8(13)12(15)11-4-3-10(16-2)7-9(11)5-6-14/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile?
2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile has a molecular weight of 282.14 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile is sourced from PubChem (CID 170838148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).