methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate

C10H7BrClNO2 — CID 131305925

IUPACmethyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
SMILESCOC(=O)c1cc(CBr)c(Cl)cc1C#N
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)8-2-6(4-11)9(12)3-7(8)5-13/h2-3H,4H2,1H3
InChIKeyJRIJIODTTMZSAE-UHFFFAOYSA-N
MW288.53 g/mol
LogP2.89
Rot. Bonds2

About methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate

methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate (PubChem CID 131305925) has the molecular formula C10H7BrClNO2 and a molecular weight of 288.53 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
PubChem CID131305925
Molecular FormulaC10H7BrClNO2
Molecular Weight288.53 g/mol
Exact Mass286.93
IUPAC Namemethyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
SMILESCOC(=O)c1cc(CBr)c(Cl)cc1C#N
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)8-2-6(4-11)9(12)3-7(8)5-13/h2-3H,4H2,1H3
InChIKeyJRIJIODTTMZSAE-UHFFFAOYSA-N
XLogP2.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 52.89
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 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
5-(bromomethyl)-4-chloro-2-cyanobenzoic acid
CID 130868493
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
methyl 2-(bromomethyl)-5-cyano-4-sulfanylbenzoate
CID 134646010
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate?
The IUPAC name of methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate (CID 131305925) is methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate?
The canonical SMILES for methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate is COC(=O)c1cc(CBr)c(Cl)cc1C#N.
What is the InChIKey of methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate?
The InChIKey is JRIJIODTTMZSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO2/c1-15-10(14)8-2-6(4-11)9(12)3-7(8)5-13/h2-3H,4H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate?
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate has a molecular weight of 288.53 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate is sourced from PubChem (CID 131305925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).