methyl 2-(3-bromopropanoyl)-6-cyanobenzoate

C12H10BrNO3 — CID 134649369

IUPACmethyl 2-(3-bromopropanoyl)-6-cyanobenzoate
SMILESCOC(=O)c1c(C#N)cccc1C(=O)CCBr
InChIInChI=1S/C12H10BrNO3/c1-17-12(16)11-8(7-14)3-2-4-9(11)10(15)5-6-13/h2-4H,5-6H2,1H3
InChIKeyLLLCEGMBGGHSCO-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-(3-bromopropanoyl)-6-cyanobenzoate

methyl 2-(3-bromopropanoyl)-6-cyanobenzoate (PubChem CID 134649369) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 2-(3-bromopropanoyl)-6-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-bromopropanoyl)-6-cyanobenzoate
PubChem CID134649369
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Namemethyl 2-(3-bromopropanoyl)-6-cyanobenzoate
SMILESCOC(=O)c1c(C#N)cccc1C(=O)CCBr
InChIInChI=1S/C12H10BrNO3/c1-17-12(16)11-8(7-14)3-2-4-9(11)10(15)5-6-13/h2-4H,5-6H2,1H3
InChIKeyLLLCEGMBGGHSCO-UHFFFAOYSA-N
XLogP2.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
methyl 2-(3-bromopropanoyl)-6-chlorobenzoate
CID 134648924
methyl 2-bromo-6-cyanobenzoate
CID 91882284
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 2-cyano-6-(2-cyanoethyl)benzoate
CID 134649255
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
2-(4-bromobutanoyl)benzonitrile
CID 146009980
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
CID 134645913
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
CID 134646028
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromopropanoyl)-6-cyanobenzoate?
The IUPAC name of methyl 2-(3-bromopropanoyl)-6-cyanobenzoate (CID 134649369) is methyl 2-(3-bromopropanoyl)-6-cyanobenzoate.
What is the SMILES notation for methyl 2-(3-bromopropanoyl)-6-cyanobenzoate?
The canonical SMILES for methyl 2-(3-bromopropanoyl)-6-cyanobenzoate is COC(=O)c1c(C#N)cccc1C(=O)CCBr.
What is the InChIKey of methyl 2-(3-bromopropanoyl)-6-cyanobenzoate?
The InChIKey is LLLCEGMBGGHSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-17-12(16)11-8(7-14)3-2-4-9(11)10(15)5-6-13/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-(3-bromopropanoyl)-6-cyanobenzoate?
methyl 2-(3-bromopropanoyl)-6-cyanobenzoate has a molecular weight of 296.12 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromopropanoyl)-6-cyanobenzoate is sourced from PubChem (CID 134649369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).