[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate

C14H12N4O6 — CID 3317062

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCC(=O)N1
InChIInChI=1S/C14H12N4O6/c15-6-8-5-9(18(22)23)1-2-10(8)16-13(20)7-24-14(21)11-3-4-12(19)17-11/h1-2,5,11H,3-4,7H2,(H,16,20)(H,17,19)
InChIKeyDKIAGQQFJVDKOO-UHFFFAOYSA-N
MW332.27 g/mol
LogP0.23
Rot. Bonds5

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate (PubChem CID 3317062) has the molecular formula C14H12N4O6 and a molecular weight of 332.27 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
PubChem CID3317062
Molecular FormulaC14H12N4O6
Molecular Weight332.27 g/mol
Exact Mass332.08
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCC(=O)N1
InChIInChI=1S/C14H12N4O6/c15-6-8-5-9(18(22)23)1-2-10(8)16-13(20)7-24-14(21)11-3-4-12(19)17-11/h1-2,5,11H,3-4,7H2,(H,16,20)(H,17,19)
InChIKeyDKIAGQQFJVDKOO-UHFFFAOYSA-N
XLogP0.23
TPSA151.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate (CID 3317062) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCC(=O)N1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The InChIKey is DKIAGQQFJVDKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O6/c15-6-8-5-9(18(22)23)1-2-10(8)16-13(20)7-24-14(21)11-3-4-12(19)17-11/h1-2,5,11H,3-4,7H2,(H,16,20)(H,17,19).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate has a molecular weight of 332.27 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3317062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).