1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one

C16H16N4O3 — CID 133357470

IUPAC1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one
SMILESO=C1CC(Nc2ccc([N+](=O)[O-])c3cccnc23)CN1C1CC1
InChIInChI=1S/C16H16N4O3/c21-15-8-10(9-19(15)11-3-4-11)18-13-5-6-14(20(22)23)12-2-1-7-17-16(12)13/h1-2,5-7,10-11,18H,3-4,8-9H2
InChIKeyVLNTXIHPCCPVBB-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.32
Rot. Bonds4

About 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one

1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one (PubChem CID 133357470) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one
PubChem CID133357470
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one
SMILESO=C1CC(Nc2ccc([N+](=O)[O-])c3cccnc23)CN1C1CC1
InChIInChI=1S/C16H16N4O3/c21-15-8-10(9-19(15)11-3-4-11)18-13-5-6-14(20(22)23)12-2-1-7-17-16(12)13/h1-2,5-7,10-11,18H,3-4,8-9H2
InChIKeyVLNTXIHPCCPVBB-UHFFFAOYSA-N
XLogP2.32
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1-cyclopropylpiperidin-4-yl)-5-nitroquinolin-8-amine
CID 31655000
4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one
CID 46238574
N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine
CID 133348605
4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one
CID 133368608
N-(3-methoxycyclohexyl)-5-nitroquinolin-8-amine
CID 133399168
N-(3-methylsulfanylcyclopentyl)-5-nitroquinolin-8-amine
CID 103704192
N-(dicyclopropylmethyl)-5-nitroquinolin-8-amine
CID 60723743
N-cycloheptyl-8-nitroquinolin-5-amine
CID 43386323
N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine
CID 133338025
5-nitro-N-(2,2,5,5-tetramethyloxolan-3-yl)quinolin-8-amine
CID 133439270
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
N-(2,5-dimethylpyrrol-1-yl)-5-nitroquinolin-8-amine
CID 79108207

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one (CID 133357470) is 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one is O=C1CC(Nc2ccc([N+](=O)[O-])c3cccnc23)CN1C1CC1.
What is the InChIKey of 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one?
The InChIKey is VLNTXIHPCCPVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-15-8-10(9-19(15)11-3-4-11)18-13-5-6-14(20(22)23)12-2-1-7-17-16(12)13/h1-2,5-7,10-11,18H,3-4,8-9H2.
What are the key properties of 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one?
1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one has a molecular weight of 312.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 133357470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).