4-(2-bromopropanoyl)-3-methylbenzonitrile

C11H10BrNO — CID 130864842

IUPAC4-(2-bromopropanoyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C(=O)C(C)Br
InChIInChI=1S/C11H10BrNO/c1-7-5-9(6-13)3-4-10(7)11(14)8(2)12/h3-5,8H,1-2H3
InChIKeyKYDBWQYEYJHJKB-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.83
Rot. Bonds2

About 4-(2-bromopropanoyl)-3-methylbenzonitrile

4-(2-bromopropanoyl)-3-methylbenzonitrile (PubChem CID 130864842) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-(2-bromopropanoyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-bromopropanoyl)-3-methylbenzonitrile
PubChem CID130864842
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-(2-bromopropanoyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C(=O)C(C)Br
InChIInChI=1S/C11H10BrNO/c1-7-5-9(6-13)3-4-10(7)11(14)8(2)12/h3-5,8H,1-2H3
InChIKeyKYDBWQYEYJHJKB-UHFFFAOYSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.83
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

methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290
4-(2-bromopropanoyl)benzonitrile
CID 22563379
3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
CID 143665853
2-bromo-1-(4,6-dimethyl-3-pyridinyl)propan-1-one
CID 18967827
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
(2-aminoacetyl) 4-cyano-2-methylbenzoate
CID 175305017
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
4-amino-3-methylbenzonitrile
CID 7010316
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
CID 83391466
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 82487811

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromopropanoyl)-3-methylbenzonitrile?
The IUPAC name of 4-(2-bromopropanoyl)-3-methylbenzonitrile (CID 130864842) is 4-(2-bromopropanoyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(2-bromopropanoyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(2-bromopropanoyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1C(=O)C(C)Br.
What is the InChIKey of 4-(2-bromopropanoyl)-3-methylbenzonitrile?
The InChIKey is KYDBWQYEYJHJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-7-5-9(6-13)3-4-10(7)11(14)8(2)12/h3-5,8H,1-2H3.
What are the key properties of 4-(2-bromopropanoyl)-3-methylbenzonitrile?
4-(2-bromopropanoyl)-3-methylbenzonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromopropanoyl)-3-methylbenzonitrile is sourced from PubChem (CID 130864842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).