5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile

C14H16N4O3 — CID 4841097

IUPAC5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCCC1=O
InChIInChI=1S/C14H16N4O3/c15-10-11-9-12(18(20)21)4-5-13(11)16-6-2-8-17-7-1-3-14(17)19/h4-5,9,16H,1-3,6-8H2
InChIKeyABALQYSJECKROX-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.89
Rot. Bonds6

About 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile

5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile (PubChem CID 4841097) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile
PubChem CID4841097
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCCC1=O
InChIInChI=1S/C14H16N4O3/c15-10-11-9-12(18(20)21)4-5-13(11)16-6-2-8-17-7-1-3-14(17)19/h4-5,9,16H,1-3,6-8H2
InChIKeyABALQYSJECKROX-UHFFFAOYSA-N
XLogP1.89
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile (CID 4841097) is 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCCC1=O.
What is the InChIKey of 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile?
The InChIKey is ABALQYSJECKROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-10-11-9-12(18(20)21)4-5-13(11)16-6-2-8-17-7-1-3-14(17)19/h4-5,9,16H,1-3,6-8H2.
What are the key properties of 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile?
5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile has a molecular weight of 288.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile is sourced from PubChem (CID 4841097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).