1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one

C21H21N3O4 — CID 14969519

IUPAC1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIInChI=1S/C21H21N3O4/c25-20-9-8-15-4-1-2-7-19(15)23(20)17-10-12-22(13-11-17)21(26)16-5-3-6-18(14-16)24(27)28/h1-7,14,17H,8-13H2
InChIKeyZOJINEROEAFDJA-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.18
Rot. Bonds3

About 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one

1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one (PubChem CID 14969519) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
PubChem CID14969519
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIInChI=1S/C21H21N3O4/c25-20-9-8-15-4-1-2-7-19(15)23(20)17-10-12-22(13-11-17)21(26)16-5-3-6-18(14-16)24(27)28/h1-7,14,17H,8-13H2
InChIKeyZOJINEROEAFDJA-UHFFFAOYSA-N
XLogP3.18
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10642420
1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10621180
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
1-[1-(3-fluorobenzoyl)piperidin-4-yl]pyrrolidine-2,5-dione
CID 113083054
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
N-[2-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]ethyl]acetamide
CID 14969551
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90629745
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 19090016

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one (CID 14969519) is 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one is O=C(c1cccc([N+](=O)[O-])c1)N1CCC(N2C(=O)CCc3ccccc32)CC1.
What is the InChIKey of 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is ZOJINEROEAFDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20-9-8-15-4-1-2-7-19(15)23(20)17-10-12-22(13-11-17)21(26)16-5-3-6-18(14-16)24(27)28/h1-7,14,17H,8-13H2.
What are the key properties of 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one?
1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 379.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 14969519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).