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

C15H13N3O6 — CID 7788460

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccncc1
InChIInChI=1S/C15H13N3O6/c1-23-13-8-11(18(21)22)2-3-12(13)17-14(19)9-24-15(20)10-4-6-16-7-5-10/h2-8H,9H2,1H3,(H,17,19)
InChIKeyWQGNDMDZYGHHIP-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.79
Rot. Bonds6

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7788460) 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-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7788460
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccncc1
InChIInChI=1S/C15H13N3O6/c1-23-13-8-11(18(21)22)2-3-12(13)17-14(19)9-24-15(20)10-4-6-16-7-5-10/h2-8H,9H2,1H3,(H,17,19)
InChIKeyWQGNDMDZYGHHIP-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] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618904
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817579
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate (CID 7788460) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccncc1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is WQGNDMDZYGHHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-23-13-8-11(18(21)22)2-3-12(13)17-14(19)9-24-15(20)10-4-6-16-7-5-10/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-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-4-carboxylate is sourced from PubChem (CID 7788460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).