(4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone

C20H17ClN4O3 — CID 3953303

IUPAC(4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1
InChIInChI=1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H,10-13H2
InChIKeyKLNPVNZJCWIQSK-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.76
Rot. Bonds3

About (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone

(4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone (PubChem CID 3953303) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
PubChem CID3953303
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name(4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1
InChIInChI=1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H,10-13H2
InChIKeyKLNPVNZJCWIQSK-UHFFFAOYSA-N
XLogP3.76
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone (CID 3953303) is (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone?
The InChIKey is KLNPVNZJCWIQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H,10-13H2.
What are the key properties of (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone has a molecular weight of 396.83 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 3953303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).