methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate

C8H10N3O5+ — CID 166709547

IUPACmethyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c[n+](N)cc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N3O5/c1-15-6-4-10(9)3-5(8(12)16-2)7(6)11(13)14/h3-4H,9H2,1-2H3/q+1
InChIKeyWOCVRBVMDUPPRN-UHFFFAOYSA-N
MW228.18 g/mol
LogP-0.61
Rot. Bonds3

About methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate

methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate (PubChem CID 166709547) has the molecular formula C8H10N3O5+ and a molecular weight of 228.18 g/mol. Its IUPAC name is methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate
PubChem CID166709547
Molecular FormulaC8H10N3O5+
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Namemethyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c[n+](N)cc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N3O5/c1-15-6-4-10(9)3-5(8(12)16-2)7(6)11(13)14/h3-4H,9H2,1-2H3/q+1
InChIKeyWOCVRBVMDUPPRN-UHFFFAOYSA-N
XLogP-0.61
TPSA108.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate
CID 164911258
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate
CID 164522023
methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
CID 86648221
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate (CID 166709547) is methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate is COC(=O)c1c[n+](N)cc(OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate?
The InChIKey is WOCVRBVMDUPPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N3O5/c1-15-6-4-10(9)3-5(8(12)16-2)7(6)11(13)14/h3-4H,9H2,1-2H3/q+1.
What are the key properties of methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate?
methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate has a molecular weight of 228.18 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate is sourced from PubChem (CID 166709547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).