methyl 5-bromo-2-chloro-3-cyanobenzoate

C9H5BrClNO2 — CID 130748892

IUPACmethyl 5-bromo-2-chloro-3-cyanobenzoate
SMILESCOC(=O)c1cc(Br)cc(C#N)c1Cl
InChIInChI=1S/C9H5BrClNO2/c1-14-9(13)7-3-6(10)2-5(4-12)8(7)11/h2-3H,1H3
InChIKeyZPTRURGUACRWAV-UHFFFAOYSA-N
MW274.50 g/mol
LogP2.76
Rot. Bonds1

About methyl 5-bromo-2-chloro-3-cyanobenzoate

methyl 5-bromo-2-chloro-3-cyanobenzoate (PubChem CID 130748892) has the molecular formula C9H5BrClNO2 and a molecular weight of 274.50 g/mol. Its IUPAC name is methyl 5-bromo-2-chloro-3-cyanobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-chloro-3-cyanobenzoate
PubChem CID130748892
Molecular FormulaC9H5BrClNO2
Molecular Weight274.50 g/mol
Exact Mass272.92
IUPAC Namemethyl 5-bromo-2-chloro-3-cyanobenzoate
SMILESCOC(=O)c1cc(Br)cc(C#N)c1Cl
InChIInChI=1S/C9H5BrClNO2/c1-14-9(13)7-3-6(10)2-5(4-12)8(7)11/h2-3H,1H3
InChIKeyZPTRURGUACRWAV-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 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-chloro-3-cyanobenzoate?
The IUPAC name of methyl 5-bromo-2-chloro-3-cyanobenzoate (CID 130748892) is methyl 5-bromo-2-chloro-3-cyanobenzoate.
What is the SMILES notation for methyl 5-bromo-2-chloro-3-cyanobenzoate?
The canonical SMILES for methyl 5-bromo-2-chloro-3-cyanobenzoate is COC(=O)c1cc(Br)cc(C#N)c1Cl.
What is the InChIKey of methyl 5-bromo-2-chloro-3-cyanobenzoate?
The InChIKey is ZPTRURGUACRWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2/c1-14-9(13)7-3-6(10)2-5(4-12)8(7)11/h2-3H,1H3.
What are the key properties of methyl 5-bromo-2-chloro-3-cyanobenzoate?
methyl 5-bromo-2-chloro-3-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 5-bromo-2-chloro-3-cyanobenzoate is sourced from PubChem (CID 130748892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).