methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate

C10H7BrClNO2 — CID 131273051

IUPACmethyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
SMILESCOC(=O)c1cc(CCl)c(C#N)cc1Br
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)8-2-6(4-12)7(5-13)3-9(8)11/h2-3H,4H2,1H3
InChIKeyJQOBLXPQLKWSAN-UHFFFAOYSA-N
MW288.53 g/mol
LogP2.85
Rot. Bonds2

About methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate

methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate (PubChem CID 131273051) has the molecular formula C10H7BrClNO2 and a molecular weight of 288.53 g/mol. Its IUPAC name is methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
PubChem CID131273051
Molecular FormulaC10H7BrClNO2
Molecular Weight288.53 g/mol
Exact Mass286.93
IUPAC Namemethyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
SMILESCOC(=O)c1cc(CCl)c(C#N)cc1Br
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)8-2-6(4-12)7(5-13)3-9(8)11/h2-3H,4H2,1H3
InChIKeyJQOBLXPQLKWSAN-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-bromo-4-(chloromethyl)-5-cyanobenzoate
CID 131273047
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate?
The IUPAC name of methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate (CID 131273051) is methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate.
What is the SMILES notation for methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate?
The canonical SMILES for methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate is COC(=O)c1cc(CCl)c(C#N)cc1Br.
What is the InChIKey of methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate?
The InChIKey is JQOBLXPQLKWSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO2/c1-15-10(14)8-2-6(4-12)7(5-13)3-9(8)11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate?
methyl 2-bromo-5-(chloromethyl)-4-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 2-bromo-5-(chloromethyl)-4-cyanobenzoate is sourced from PubChem (CID 131273051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).