[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate

C15H12ClN3O5 — CID 8804293

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C15H12ClN3O5/c1-9-6-11(19(22)23)2-3-12(9)18-14(20)8-24-15(21)13-7-10(16)4-5-17-13/h2-7H,8H2,1H3,(H,18,20)
InChIKeyZRWJZGLOFYPJQI-UHFFFAOYSA-N
MW349.73 g/mol
LogP2.75
Rot. Bonds5

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate (PubChem CID 8804293) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
PubChem CID8804293
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C15H12ClN3O5/c1-9-6-11(19(22)23)2-3-12(9)18-14(20)8-24-15(21)13-7-10(16)4-5-17-13/h2-7H,8H2,1H3,(H,18,20)
InChIKeyZRWJZGLOFYPJQI-UHFFFAOYSA-N
XLogP2.75
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 52.75
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'}

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Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906593
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906394
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355720
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849159
2-(2-bromo-4,6-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 17095298
4-hydrazinyl-N-(2-methyl-4-nitrophenyl)pyridine-2-carboxamide
CID 62247149

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate (CID 8804293) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(Cl)ccn1.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The InChIKey is ZRWJZGLOFYPJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-9-6-11(19(22)23)2-3-12(9)18-14(20)8-24-15(21)13-7-10(16)4-5-17-13/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate has a molecular weight of 349.73 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8804293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).