methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate

C7H6ClN2O3+ — CID 176632874

IUPACmethyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c[nH+]c(Cl)c(N=O)c1
InChIInChI=1S/C7H5ClN2O3/c1-13-7(11)4-2-5(10-12)6(8)9-3-4/h2-3H,1H3/p+1
InChIKeyVTVIREAZELKECV-UHFFFAOYSA-O
MW201.59 g/mol
LogP1.34
Rot. Bonds2

About methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate

methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate (PubChem CID 176632874) has the molecular formula C7H6ClN2O3+ and a molecular weight of 201.59 g/mol. Its IUPAC name is methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate
PubChem CID176632874
Molecular FormulaC7H6ClN2O3+
Molecular Weight201.59 g/mol
Exact Mass201.01
IUPAC Namemethyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c[nH+]c(Cl)c(N=O)c1
InChIInChI=1S/C7H5ClN2O3/c1-13-7(11)4-2-5(10-12)6(8)9-3-4/h2-3H,1H3/p+1
InChIKeyVTVIREAZELKECV-UHFFFAOYSA-O
XLogP1.34
TPSA69.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.59
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-methyl-5-nitrosobenzoate
CID 131997613
[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
methyl 5-chloro-2-methyl-3-nitrosobenzoate
CID 123722314
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methyl 3-azido-4-chlorobenzoate
CID 71512911
methyl 2,5-difluoro-4-nitrosobenzoate
CID 145120849
methyl 5-fluoro-2-(4-fluoro-2-methoxycarbonyl-6-nitrosophenyl)-3-nitrosobenzoate
CID 89201211
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706
methyl 3-acetyl-5-chlorobenzoate
CID 69166843
methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate
CID 153330007
methyl 5-fluoro-2-nitrosobenzoate
CID 142433030

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate (CID 176632874) is methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate is COC(=O)c1c[nH+]c(Cl)c(N=O)c1.
What is the InChIKey of methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate?
The InChIKey is VTVIREAZELKECV-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5ClN2O3/c1-13-7(11)4-2-5(10-12)6(8)9-3-4/h2-3H,1H3/p+1.
What are the key properties of methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate?
methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate has a molecular weight of 201.59 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-nitrosopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 176632874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).