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

C14H11N3O5 — CID 7788413

IUPAC[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O5/c18-13(9-22-14(19)10-4-6-15-7-5-10)16-11-2-1-3-12(8-11)17(20)21/h1-8H,9H2,(H,16,18)
InChIKeyGQIRMEKMIAQCSI-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.79
Rot. Bonds5

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

[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7788413) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7788413
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O5/c18-13(9-22-14(19)10-4-6-15-7-5-10)16-11-2-1-3-12(8-11)17(20)21/h1-8H,9H2,(H,16,18)
InChIKeyGQIRMEKMIAQCSI-UHFFFAOYSA-N
XLogP1.79
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.79
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-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2644053
[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-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 18077291

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate (CID 7788413) is [2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is GQIRMEKMIAQCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c18-13(9-22-14(19)10-4-6-15-7-5-10)16-11-2-1-3-12(8-11)17(20)21/h1-8H,9H2,(H,16,18).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 7788413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).