methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate

C17H12BrCl2NO4 — CID 160973507

IUPACmethyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Br.COC(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C9H6ClNO2.C8H6BrClO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11;1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3;2-4H,1H3
InChIKeySYOGPRHAKLNGQI-UHFFFAOYSA-N
MW445.10 g/mol
LogP4.89
Rot. Bonds2

About methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate

methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate (PubChem CID 160973507) has the molecular formula C17H12BrCl2NO4 and a molecular weight of 445.10 g/mol. Its IUPAC name is methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate
PubChem CID160973507
Molecular FormulaC17H12BrCl2NO4
Molecular Weight445.10 g/mol
Exact Mass442.93
IUPAC Namemethyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Br.COC(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C9H6ClNO2.C8H6BrClO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11;1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3;2-4H,1H3
InChIKeySYOGPRHAKLNGQI-UHFFFAOYSA-N
XLogP4.89
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.10
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate?
The IUPAC name of methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate (CID 160973507) is methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate.
What is the SMILES notation for methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate?
The canonical SMILES for methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate is COC(=O)c1cc(Cl)ccc1Br.COC(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate?
The InChIKey is SYOGPRHAKLNGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2.C8H6BrClO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11;1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3;2-4H,1H3.
What are the key properties of methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate?
methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate has a molecular weight of 445.10 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-chlorobenzoate;methyl 5-chloro-2-cyanobenzoate is sourced from PubChem (CID 160973507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).