methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate

C16H16N2O4 — CID 51130876

IUPACmethyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cccc[n+]2[O-])cc(C)c1C
InChIInChI=1S/C16H16N2O4/c1-10-8-12(9-13(11(10)2)16(20)22-3)17-15(19)14-6-4-5-7-18(14)21/h4-9H,1-3H3,(H,17,19)
InChIKeyBKZVPXMJKLGCSL-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.98
Rot. Bonds3

About methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate

methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate (PubChem CID 51130876) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate
PubChem CID51130876
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cccc[n+]2[O-])cc(C)c1C
InChIInChI=1S/C16H16N2O4/c1-10-8-12(9-13(11(10)2)16(20)22-3)17-15(19)14-6-4-5-7-18(14)21/h4-9H,1-3H3,(H,17,19)
InChIKeyBKZVPXMJKLGCSL-UHFFFAOYSA-N
XLogP1.98
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60508077
N-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium-2-carboxamide
CID 50740028
N-(9H-fluoren-2-yl)-1-oxidopyridin-1-ium-2-carboxamide
CID 75362684
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 51123858
methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate
CID 97214314
methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate
CID 97214315
3-methoxycarbonyl-2-methyl-5-[(4-methylbenzoyl)amino]benzoic acid
CID 141031699
(3-methoxycarbonyl-4-methylphenyl)carbamic acid
CID 175178489
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975182
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
N-(4-iodo-3,5-dimethylphenyl)-2-methylbenzamide
CID 17274184
methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 97462631

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate (CID 51130876) is methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)c2cccc[n+]2[O-])cc(C)c1C.
What is the InChIKey of methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate?
The InChIKey is BKZVPXMJKLGCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-8-12(9-13(11(10)2)16(20)22-3)17-15(19)14-6-4-5-7-18(14)21/h4-9H,1-3H3,(H,17,19).
What are the key properties of methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate?
methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate has a molecular weight of 300.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-5-[(1-oxidopyridin-1-ium-2-carbonyl)amino]benzoate is sourced from PubChem (CID 51130876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).