methyl 3-bromo-4-chloro-2-cyanobenzoate

C9H5BrClNO2 — CID 130621239

IUPACmethyl 3-bromo-4-chloro-2-cyanobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Br)c1C#N
InChIInChI=1S/C9H5BrClNO2/c1-14-9(13)5-2-3-7(11)8(10)6(5)4-12/h2-3H,1H3
InChIKeyHDRKNXHSMQLHQW-UHFFFAOYSA-N
MW274.50 g/mol
LogP2.76
Rot. Bonds1

About methyl 3-bromo-4-chloro-2-cyanobenzoate

methyl 3-bromo-4-chloro-2-cyanobenzoate (PubChem CID 130621239) has the molecular formula C9H5BrClNO2 and a molecular weight of 274.50 g/mol. Its IUPAC name is methyl 3-bromo-4-chloro-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-chloro-2-cyanobenzoate
PubChem CID130621239
Molecular FormulaC9H5BrClNO2
Molecular Weight274.50 g/mol
Exact Mass272.92
IUPAC Namemethyl 3-bromo-4-chloro-2-cyanobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Br)c1C#N
InChIInChI=1S/C9H5BrClNO2/c1-14-9(13)5-2-3-7(11)8(10)6(5)4-12/h2-3H,1H3
InChIKeyHDRKNXHSMQLHQW-UHFFFAOYSA-N
XLogP2.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
methyl 3-chloro-2-cyanobenzoate
CID 55264601
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 4-bromo-2-cyano-3-(hydroxymethyl)benzoate
CID 131274872
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-chloro-2-cyanobenzoate?
The IUPAC name of methyl 3-bromo-4-chloro-2-cyanobenzoate (CID 130621239) is methyl 3-bromo-4-chloro-2-cyanobenzoate.
What is the SMILES notation for methyl 3-bromo-4-chloro-2-cyanobenzoate?
The canonical SMILES for methyl 3-bromo-4-chloro-2-cyanobenzoate is COC(=O)c1ccc(Cl)c(Br)c1C#N.
What is the InChIKey of methyl 3-bromo-4-chloro-2-cyanobenzoate?
The InChIKey is HDRKNXHSMQLHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2/c1-14-9(13)5-2-3-7(11)8(10)6(5)4-12/h2-3H,1H3.
What are the key properties of methyl 3-bromo-4-chloro-2-cyanobenzoate?
methyl 3-bromo-4-chloro-2-cyanobenzoate has a molecular weight of 274.50 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-chloro-2-cyanobenzoate is sourced from PubChem (CID 130621239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).