methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate

C11H10BrNO3 — CID 131569044

IUPACmethyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
SMILESCOC(=O)c1cc(CBr)c(OC)cc1C#N
InChIInChI=1S/C11H10BrNO3/c1-15-10-4-8(6-13)9(11(14)16-2)3-7(10)5-12/h3-4H,5H2,1-2H3
InChIKeyWFFSELSUIIZISQ-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.25
Rot. Bonds3

About methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate

methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate (PubChem CID 131569044) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
PubChem CID131569044
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Namemethyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
SMILESCOC(=O)c1cc(CBr)c(OC)cc1C#N
InChIInChI=1S/C11H10BrNO3/c1-15-10-4-8(6-13)9(11(14)16-2)3-7(10)5-12/h3-4H,5H2,1-2H3
InChIKeyWFFSELSUIIZISQ-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 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 2-(bromomethyl)-5-cyano-4-sulfanylbenzoate
CID 134646010
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate?
The IUPAC name of methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate (CID 131569044) is methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate?
The canonical SMILES for methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate is COC(=O)c1cc(CBr)c(OC)cc1C#N.
What is the InChIKey of methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate?
The InChIKey is WFFSELSUIIZISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-15-10-4-8(6-13)9(11(14)16-2)3-7(10)5-12/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate?
methyl 5-(bromomethyl)-2-cyano-4-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 5-(bromomethyl)-2-cyano-4-methoxybenzoate is sourced from PubChem (CID 131569044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).