methyl 4-chloro-3-methyl-5-nitrosobenzoate

C9H8ClNO3 — CID 131997613

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

About methyl 4-chloro-3-methyl-5-nitrosobenzoate

methyl 4-chloro-3-methyl-5-nitrosobenzoate (PubChem CID 131997613) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is methyl 4-chloro-3-methyl-5-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-methyl-5-nitrosobenzoate
PubChem CID131997613
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Namemethyl 4-chloro-3-methyl-5-nitrosobenzoate
SMILESCOC(=O)c1cc(C)c(Cl)c(N=O)c1
InChIInChI=1S/C9H8ClNO3/c1-5-3-6(9(12)14-2)4-7(11-13)8(5)10/h3-4H,1-2H3
InChIKeyOCQGCOYSJVONPX-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

ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate
CID 176632874
methyl 5-chloro-2-methyl-3-nitrosobenzoate
CID 123722314
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
methyl 4-formamido-3,5-dimethylbenzoate
CID 134546996
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate
CID 148857218
ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate
CID 171787690
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 2759833
methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-methyl-5-nitrosobenzoate?
The IUPAC name of methyl 4-chloro-3-methyl-5-nitrosobenzoate (CID 131997613) is methyl 4-chloro-3-methyl-5-nitrosobenzoate.
What is the SMILES notation for methyl 4-chloro-3-methyl-5-nitrosobenzoate?
The canonical SMILES for methyl 4-chloro-3-methyl-5-nitrosobenzoate is COC(=O)c1cc(C)c(Cl)c(N=O)c1.
What is the InChIKey of methyl 4-chloro-3-methyl-5-nitrosobenzoate?
The InChIKey is OCQGCOYSJVONPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-5-3-6(9(12)14-2)4-7(11-13)8(5)10/h3-4H,1-2H3.
What are the key properties of methyl 4-chloro-3-methyl-5-nitrosobenzoate?
methyl 4-chloro-3-methyl-5-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 4-chloro-3-methyl-5-nitrosobenzoate is sourced from PubChem (CID 131997613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).