[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate

C15H13N3O6 — CID 7776690

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccn1
InChIInChI=1S/C15H13N3O6/c1-23-13-8-10(18(21)22)5-6-11(13)17-14(19)9-24-15(20)12-4-2-3-7-16-12/h2-8H,9H2,1H3,(H,17,19)
InChIKeyVFMGGSLMXYFKFI-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.79
Rot. Bonds6

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7776690) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7776690
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccn1
InChIInChI=1S/C15H13N3O6/c1-23-13-8-10(18(21)22)5-6-11(13)17-14(19)9-24-15(20)12-4-2-3-7-16-12/h2-8H,9H2,1H3,(H,17,19)
InChIKeyVFMGGSLMXYFKFI-UHFFFAOYSA-N
XLogP1.79
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.79
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'}

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Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466227
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate (CID 7776690) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccn1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is VFMGGSLMXYFKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-23-13-8-10(18(21)22)5-6-11(13)17-14(19)9-24-15(20)12-4-2-3-7-16-12/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 331.28 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7776690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).