methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate

C12H12BrNO2 — CID 131466816

IUPACmethyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
SMILESCCc1c(C(=O)OC)ccc(C#N)c1CBr
InChIInChI=1S/C12H12BrNO2/c1-3-9-10(12(15)16-2)5-4-8(7-14)11(9)6-13/h4-5H,3,6H2,1-2H3
InChIKeyVHZWXUIKWUUCQV-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.80
Rot. Bonds3

About methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate

methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate (PubChem CID 131466816) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
PubChem CID131466816
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Namemethyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
SMILESCCc1c(C(=O)OC)ccc(C#N)c1CBr
InChIInChI=1S/C12H12BrNO2/c1-3-9-10(12(15)16-2)5-4-8(7-14)11(9)6-13/h4-5H,3,6H2,1-2H3
InChIKeyVHZWXUIKWUUCQV-UHFFFAOYSA-N
XLogP2.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.80
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

methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate?
The IUPAC name of methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate (CID 131466816) is methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate?
The canonical SMILES for methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate is CCc1c(C(=O)OC)ccc(C#N)c1CBr.
What is the InChIKey of methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate?
The InChIKey is VHZWXUIKWUUCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-9-10(12(15)16-2)5-4-8(7-14)11(9)6-13/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate?
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate has a molecular weight of 282.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate is sourced from PubChem (CID 131466816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).