[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate

C15H13N3O5 — CID 5180290

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-10-4-5-12(7-13(10)18(21)22)17-14(19)9-23-15(20)11-3-2-6-16-8-11/h2-8H,9H2,1H3,(H,17,19)
InChIKeyXLEKQEIOMZUAMU-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.09
Rot. Bonds5

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 5180290) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID5180290
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-10-4-5-12(7-13(10)18(21)22)17-14(19)9-23-15(20)11-3-2-6-16-8-11/h2-8H,9H2,1H3,(H,17,19)
InChIKeyXLEKQEIOMZUAMU-UHFFFAOYSA-N
XLogP2.09
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.09
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-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-(4-methoxycarbonylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088627
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906217
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546286

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate (CID 5180290) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cccnc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is XLEKQEIOMZUAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-10-4-5-12(7-13(10)18(21)22)17-14(19)9-23-15(20)11-3-2-6-16-8-11/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 5180290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).