[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate

C16H14ClN3O5 — CID 8906593

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cc(Cl)ccn2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H14ClN3O5/c1-9-5-12(14(20(23)24)6-10(9)2)19-15(21)8-25-16(22)13-7-11(17)3-4-18-13/h3-7H,8H2,1-2H3,(H,19,21)
InChIKeyKTOZDYHBJGNGRV-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.06
Rot. Bonds5

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate (PubChem CID 8906593) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
PubChem CID8906593
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cc(Cl)ccn2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H14ClN3O5/c1-9-5-12(14(20(23)24)6-10(9)2)19-15(21)8-25-16(22)13-7-11(17)3-4-18-13/h3-7H,8H2,1-2H3,(H,19,21)
InChIKeyKTOZDYHBJGNGRV-UHFFFAOYSA-N
XLogP3.06
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.06
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'}

Analyze [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-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

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8804293
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906394
2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8709034
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905906
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750973
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate (CID 8906593) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate is Cc1cc(NC(=O)COC(=O)c2cc(Cl)ccn2)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The InChIKey is KTOZDYHBJGNGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-9-5-12(14(20(23)24)6-10(9)2)19-15(21)8-25-16(22)13-7-11(17)3-4-18-13/h3-7H,8H2,1-2H3,(H,19,21).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate has a molecular weight of 363.76 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8906593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).