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

C11H10BrNO3 — CID 131299469

IUPACmethyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#N)c(CBr)c1OC
InChIInChI=1S/C11H10BrNO3/c1-15-10-8(11(14)16-2)4-3-7(6-13)9(10)5-12/h3-4H,5H2,1-2H3
InChIKeyVOSCNXJPKDLTBT-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.25
Rot. Bonds3

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

methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate (PubChem CID 131299469) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
PubChem CID131299469
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Namemethyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#N)c(CBr)c1OC
InChIInChI=1S/C11H10BrNO3/c1-15-10-8(11(14)16-2)4-3-7(6-13)9(10)5-12/h3-4H,5H2,1-2H3
InChIKeyVOSCNXJPKDLTBT-UHFFFAOYSA-N
XLogP2.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.25
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 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate
CID 141367538
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
CID 134645913

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate?
The IUPAC name of methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate (CID 131299469) is methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate?
The canonical SMILES for methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate is COC(=O)c1ccc(C#N)c(CBr)c1OC.
What is the InChIKey of methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate?
The InChIKey is VOSCNXJPKDLTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-15-10-8(11(14)16-2)4-3-7(6-13)9(10)5-12/h3-4H,5H2,1-2H3.
What are the key properties of methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate?
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate has a molecular weight of 284.11 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate is sourced from PubChem (CID 131299469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).