methyl 5-chloro-2-methyl-3-nitrosobenzoate

C9H8ClNO3 — CID 123722314

IUPACmethyl 5-chloro-2-methyl-3-nitrosobenzoate
SMILESCOC(=O)c1cc(Cl)cc(N=O)c1C
InChIInChI=1S/C9H8ClNO3/c1-5-7(9(12)14-2)3-6(10)4-8(5)11-13/h3-4H,1-2H3
InChIKeySWUIQPQWUWQUKO-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.83
Rot. Bonds2

About methyl 5-chloro-2-methyl-3-nitrosobenzoate

methyl 5-chloro-2-methyl-3-nitrosobenzoate (PubChem CID 123722314) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is methyl 5-chloro-2-methyl-3-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methyl-3-nitrosobenzoate
PubChem CID123722314
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Namemethyl 5-chloro-2-methyl-3-nitrosobenzoate
SMILESCOC(=O)c1cc(Cl)cc(N=O)c1C
InChIInChI=1S/C9H8ClNO3/c1-5-7(9(12)14-2)3-6(10)4-8(5)11-13/h3-4H,1-2H3
InChIKeySWUIQPQWUWQUKO-UHFFFAOYSA-N
XLogP2.83
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 5-fluoro-2-(4-fluoro-2-methoxycarbonyl-6-nitrosophenyl)-3-nitrosobenzoate
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CID 53419622
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CID 10922200
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methyl 5-fluoro-2-nitrosobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methyl-3-nitrosobenzoate?
The IUPAC name of methyl 5-chloro-2-methyl-3-nitrosobenzoate (CID 123722314) is methyl 5-chloro-2-methyl-3-nitrosobenzoate.
What is the SMILES notation for methyl 5-chloro-2-methyl-3-nitrosobenzoate?
The canonical SMILES for methyl 5-chloro-2-methyl-3-nitrosobenzoate is COC(=O)c1cc(Cl)cc(N=O)c1C.
What is the InChIKey of methyl 5-chloro-2-methyl-3-nitrosobenzoate?
The InChIKey is SWUIQPQWUWQUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-5-7(9(12)14-2)3-6(10)4-8(5)11-13/h3-4H,1-2H3.
What are the key properties of methyl 5-chloro-2-methyl-3-nitrosobenzoate?
methyl 5-chloro-2-methyl-3-nitrosobenzoate has a molecular weight of 213.62 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methyl-3-nitrosobenzoate is sourced from PubChem (CID 123722314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).