methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate

C10H7BrClNO2 — CID 131554687

IUPACmethyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(Br)c(C#N)c1CCl
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)6-2-3-9(11)8(5-13)7(6)4-12/h2-3H,4H2,1H3
InChIKeyBWBJPDDZLOAOBN-UHFFFAOYSA-N
MW288.53 g/mol
LogP2.85
Rot. Bonds2

About methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate

methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate (PubChem CID 131554687) has the molecular formula C10H7BrClNO2 and a molecular weight of 288.53 g/mol. Its IUPAC name is methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
PubChem CID131554687
Molecular FormulaC10H7BrClNO2
Molecular Weight288.53 g/mol
Exact Mass286.93
IUPAC Namemethyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(Br)c(C#N)c1CCl
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)6-2-3-9(11)8(5-13)7(6)4-12/h2-3H,4H2,1H3
InChIKeyBWBJPDDZLOAOBN-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
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-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
methyl 4-bromo-2-cyano-3-(hydroxymethyl)benzoate
CID 131274872
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
methyl 3-bromo-4-chloro-2-cyanobenzoate
CID 130621239
methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate
CID 131434355
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate?
The IUPAC name of methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate (CID 131554687) is methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate.
What is the SMILES notation for methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate?
The canonical SMILES for methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate is COC(=O)c1ccc(Br)c(C#N)c1CCl.
What is the InChIKey of methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate?
The InChIKey is BWBJPDDZLOAOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO2/c1-15-10(14)6-2-3-9(11)8(5-13)7(6)4-12/h2-3H,4H2,1H3.
What are the key properties of methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate?
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate has a molecular weight of 288.53 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate is sourced from PubChem (CID 131554687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).