[1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

C15H13N3O5 — CID 4690066

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccncc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5/c1-10(23-15(20)11-5-7-16-8-6-11)14(19)17-12-3-2-4-13(9-12)18(21)22/h2-10H,1H3,(H,17,19)
InChIKeyQRRUZTUFKYWWHI-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.17
Rot. Bonds5

About [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (PubChem CID 4690066) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
PubChem CID4690066
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccncc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5/c1-10(23-15(20)11-5-7-16-8-6-11)14(19)17-12-3-2-4-13(9-12)18(21)22/h2-10H,1H3,(H,17,19)
InChIKeyQRRUZTUFKYWWHI-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416957
[2-(2-Acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-(4-Nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3951109
[1-(Cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199
[2-Oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate
CID 2118169
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2574917
[1-(3-Chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2998662
[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate
CID 2343045
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2392142
[2-(3-Fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2407635
[2-(2,4-Dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2407819
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2417901

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (CID 4690066) is [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is CC(OC(=O)c1ccncc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The InChIKey is QRRUZTUFKYWWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-10(23-15(20)11-5-7-16-8-6-11)14(19)17-12-3-2-4-13(9-12)18(21)22/h2-10H,1H3,(H,17,19).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 4690066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).