methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate

C10H7BrClNO2 — CID 131305909

IUPACmethyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate
SMILESCOC(=O)c1c(Cl)cc(CBr)cc1C#N
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)9-7(5-13)2-6(4-11)3-8(9)12/h2-3H,4H2,1H3
InChIKeyVDZFUTGSSHTOBM-UHFFFAOYSA-N
MW288.53 g/mol
LogP2.89
Rot. Bonds2

About methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate

methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate (PubChem CID 131305909) has the molecular formula C10H7BrClNO2 and a molecular weight of 288.53 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate
PubChem CID131305909
Molecular FormulaC10H7BrClNO2
Molecular Weight288.53 g/mol
Exact Mass286.93
IUPAC Namemethyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate
SMILESCOC(=O)c1c(Cl)cc(CBr)cc1C#N
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)9-7(5-13)2-6(4-11)3-8(9)12/h2-3H,4H2,1H3
InChIKeyVDZFUTGSSHTOBM-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 2-chloro-4-(chloromethyl)-6-cyanobenzoate
CID 131265774
methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646062
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
methyl 4-(chloromethyl)-2-cyano-6-methoxybenzoate
CID 131373851
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671
methyl 2,6-dichloro-4-(hydroxymethyl)benzoate
CID 66712920
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-chloro-6-cyano-4-methoxybenzoate
CID 134650999
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate?
The IUPAC name of methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate (CID 131305909) is methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate.
What is the SMILES notation for methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate?
The canonical SMILES for methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate is COC(=O)c1c(Cl)cc(CBr)cc1C#N.
What is the InChIKey of methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate?
The InChIKey is VDZFUTGSSHTOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO2/c1-15-10(14)9-7(5-13)2-6(4-11)3-8(9)12/h2-3H,4H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate?
methyl 4-(bromomethyl)-2-chloro-6-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 4-(bromomethyl)-2-chloro-6-cyanobenzoate is sourced from PubChem (CID 131305909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).