[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate

C15H13N3O6 — CID 9413357

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cccnc1
InChIInChI=1S/C15H13N3O6/c1-23-13-5-4-11(18(21)22)7-12(13)17-14(19)9-24-15(20)10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H,17,19)
InChIKeyFGWVAXFZIQXGRW-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.79
Rot. Bonds6

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 9413357) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID9413357
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cccnc1
InChIInChI=1S/C15H13N3O6/c1-23-13-5-4-11(18(21)22)7-12(13)17-14(19)9-24-15(20)10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H,17,19)
InChIKeyFGWVAXFZIQXGRW-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-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23915616
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23773445
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23913495

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate (CID 9413357) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cccnc1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is FGWVAXFZIQXGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-23-13-5-4-11(18(21)22)7-12(13)17-14(19)9-24-15(20)10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-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-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 9413357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).