methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate

C16H14ClN3O6 — CID 55561632

IUPACmethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cn(CC(=O)Nc2ccc(C)cc2Cl)c1=O
InChIInChI=1S/C16H14ClN3O6/c1-9-3-4-13(12(17)5-9)18-14(21)8-19-7-10(20(24)25)6-11(15(19)22)16(23)26-2/h3-7H,8H2,1-2H3,(H,18,21)
InChIKeySQEKVZHWMQTSKH-UHFFFAOYSA-N
MW379.76 g/mol
LogP2.14
Rot. Bonds5

About methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate

methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate (PubChem CID 55561632) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
PubChem CID55561632
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC Namemethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cn(CC(=O)Nc2ccc(C)cc2Cl)c1=O
InChIInChI=1S/C16H14ClN3O6/c1-9-3-4-13(12(17)5-9)18-14(21)8-19-7-10(20(24)25)6-11(15(19)22)16(23)26-2/h3-7H,8H2,1-2H3,(H,18,21)
InChIKeySQEKVZHWMQTSKH-UHFFFAOYSA-N
XLogP2.14
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate 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

methyl 5-nitro-2-oxo-1-[2-oxo-2-(4-sulfamoylanilino)ethyl]pyridine-3-carboxylate
CID 55834843
N-(2,5-dimethylphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572317
methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665260
N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 26264303
methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
CID 60523168
N-(2-chlorophenyl)-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 8632179
N-(2,5-dimethoxyphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572305
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
N-(2-chloro-4-methylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963066
N-(2-chloro-4,6-dimethylphenyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890150
2-(2-chloro-4-methylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9099396
2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)-N-naphthalen-1-ylacetamide
CID 84572307

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate (CID 55561632) is methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])cn(CC(=O)Nc2ccc(C)cc2Cl)c1=O.
What is the InChIKey of methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate?
The InChIKey is SQEKVZHWMQTSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-9-3-4-13(12(17)5-9)18-14(21)8-19-7-10(20(24)25)6-11(15(19)22)16(23)26-2/h3-7H,8H2,1-2H3,(H,18,21).
What are the key properties of methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate?
methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate has a molecular weight of 379.76 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 55561632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).