(2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C16H15ClN4O3 — CID 881100

IUPAC(2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H15ClN4O3/c17-14-5-4-12(21(23)24)11-13(14)16(22)20-9-7-19(8-10-20)15-3-1-2-6-18-15/h1-6,11H,7-10H2
InChIKeyOOCLOIGNZXGHAA-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.61
Rot. Bonds3

About (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 881100) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID881100
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name(2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H15ClN4O3/c17-14-5-4-12(21(23)24)11-13(14)16(22)20-9-7-19(8-10-20)15-3-1-2-6-18-15/h1-6,11H,7-10H2
InChIKeyOOCLOIGNZXGHAA-UHFFFAOYSA-N
XLogP2.61
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.61
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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Related Compounds

2-chloro-5-nitro-N-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzamide
CID 168290882
2-chloro-5-nitro-N-(pyridin-3-yl)benzamide
CID 765306
(4-Methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
(3-Chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 932464
4-chloro-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide
CID 2768252
(E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478715
(4-Chlorophenyl)-[4-(2-pyridinyl)-1-piperazinyl]methanone
CID 870371
2-chloro-4-nitro-N-(pyridin-2-yl)benzamide
CID 3552048
(3-Nitrophenyl)(4-(2-pyrimidinyl)-1-piperazinyl)methanone
CID 727064
(2,4-Dichlorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 879759
N-(5-Butyrylamino-pyridin-2-yl)-2-chloro-benzamide
CID 654701
4-chloro-N-(4-methylpyridin-2-yl)-3-nitrobenzamide
CID 773698

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 881100) is (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is OOCLOIGNZXGHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c17-14-5-4-12(21(23)24)11-13(14)16(22)20-9-7-19(8-10-20)15-3-1-2-6-18-15/h1-6,11H,7-10H2.
What are the key properties of (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 346.77 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 881100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).