4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one

C21H18Cl2N4O4 — CID 23543816

IUPAC4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C21H18Cl2N4O4/c1-24-17-5-3-2-4-14(17)18(19(21(24)29)27(30)31)25-8-10-26(11-9-25)20(28)13-6-7-15(22)16(23)12-13/h2-7,12H,8-11H2,1H3
InChIKeyVREGRXDEONBDPS-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.72
Rot. Bonds3

About 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one

4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one (PubChem CID 23543816) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
PubChem CID23543816
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC Name4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C21H18Cl2N4O4/c1-24-17-5-3-2-4-14(17)18(19(21(24)29)27(30)31)25-8-10-26(11-9-25)20(28)13-6-7-15(22)16(23)12-13/h2-7,12H,8-11H2,1H3
InChIKeyVREGRXDEONBDPS-UHFFFAOYSA-N
XLogP3.72
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane
CID 161362811
1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
CID 23543785
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one
CID 23543823
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one
CID 23543810
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543745
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one;1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 159786968
1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one
CID 157377203
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 161319134
azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 162306393
1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543755
azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane
CID 157422035
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one?
The IUPAC name of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one (CID 23543816) is 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one?
The InChIKey is VREGRXDEONBDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-24-17-5-3-2-4-14(17)18(19(21(24)29)27(30)31)25-8-10-26(11-9-25)20(28)13-6-7-15(22)16(23)12-13/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one?
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one has a molecular weight of 461.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one is sourced from PubChem (CID 23543816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).