1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

C21H22N4O4 — CID 8927742

IUPAC1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1N1CCCC1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N4O4/c26-20-6-3-11-24(20)19-5-2-1-4-18(19)21(27)23-14-12-22(13-15-23)16-7-9-17(10-8-16)25(28)29/h1-2,4-5,7-10H,3,6,11-15H2
InChIKeyQUOJIGYSEOCWBK-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.68
Rot. Bonds4

About 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 8927742) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID8927742
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1N1CCCC1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N4O4/c26-20-6-3-11-24(20)19-5-2-1-4-18(19)21(27)23-14-12-22(13-15-23)16-7-9-17(10-8-16)25(28)29/h1-2,4-5,7-10H,3,6,11-15H2
InChIKeyQUOJIGYSEOCWBK-UHFFFAOYSA-N
XLogP2.68
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4234623
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 110301269
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
1-(4-nitrophenyl)azepan-2-one
CID 58962770
2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 7921160
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
2-(4-nitrophenyl)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17256670
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (CID 8927742) is 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is O=C(c1ccccc1N1CCCC1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is QUOJIGYSEOCWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-20-6-3-11-24(20)19-5-2-1-4-18(19)21(27)23-14-12-22(13-15-23)16-7-9-17(10-8-16)25(28)29/h1-2,4-5,7-10H,3,6,11-15H2.
What are the key properties of 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 394.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 8927742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).