methyl 2-(2-bromopropanoyl)-4-cyanobenzoate

C12H10BrNO3 — CID 134649290

IUPACmethyl 2-(2-bromopropanoyl)-4-cyanobenzoate
SMILESCOC(=O)c1ccc(C#N)cc1C(=O)C(C)Br
InChIInChI=1S/C12H10BrNO3/c1-7(13)11(15)10-5-8(6-14)3-4-9(10)12(16)17-2/h3-5,7H,1-2H3
InChIKeyIIEQNINFLRRHKM-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-(2-bromopropanoyl)-4-cyanobenzoate

methyl 2-(2-bromopropanoyl)-4-cyanobenzoate (PubChem CID 134649290) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 2-(2-bromopropanoyl)-4-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-bromopropanoyl)-4-cyanobenzoate
PubChem CID134649290
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Namemethyl 2-(2-bromopropanoyl)-4-cyanobenzoate
SMILESCOC(=O)c1ccc(C#N)cc1C(=O)C(C)Br
InChIInChI=1S/C12H10BrNO3/c1-7(13)11(15)10-5-8(6-14)3-4-9(10)12(16)17-2/h3-5,7H,1-2H3
InChIKeyIIEQNINFLRRHKM-UHFFFAOYSA-N
XLogP2.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
4-(2-bromopropanoyl)-3-methylbenzonitrile
CID 130864842
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate
CID 161062378
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
4-(2-bromopropanoyl)benzonitrile
CID 22563379
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate
CID 134648606

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromopropanoyl)-4-cyanobenzoate?
The IUPAC name of methyl 2-(2-bromopropanoyl)-4-cyanobenzoate (CID 134649290) is methyl 2-(2-bromopropanoyl)-4-cyanobenzoate.
What is the SMILES notation for methyl 2-(2-bromopropanoyl)-4-cyanobenzoate?
The canonical SMILES for methyl 2-(2-bromopropanoyl)-4-cyanobenzoate is COC(=O)c1ccc(C#N)cc1C(=O)C(C)Br.
What is the InChIKey of methyl 2-(2-bromopropanoyl)-4-cyanobenzoate?
The InChIKey is IIEQNINFLRRHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-7(13)11(15)10-5-8(6-14)3-4-9(10)12(16)17-2/h3-5,7H,1-2H3.
What are the key properties of methyl 2-(2-bromopropanoyl)-4-cyanobenzoate?
methyl 2-(2-bromopropanoyl)-4-cyanobenzoate has a molecular weight of 296.12 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromopropanoyl)-4-cyanobenzoate is sourced from PubChem (CID 134649290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).