(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C17H17N5O5 — CID 78768583

IUPAC(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccn3)CC2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O5/c1-12-14(10-13(21(24)25)11-15(12)22(26)27)17(23)20-8-6-19(7-9-20)16-4-2-3-5-18-16/h2-5,10-11H,6-9H2,1H3
InChIKeyQFTOYXZBNVCZJM-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.17
Rot. Bonds4

About (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 78768583) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID78768583
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccn3)CC2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O5/c1-12-14(10-13(21(24)25)11-15(12)22(26)27)17(23)20-8-6-19(7-9-20)16-4-2-3-5-18-16/h2-5,10-11H,6-9H2,1H3
InChIKeyQFTOYXZBNVCZJM-UHFFFAOYSA-N
XLogP2.17
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104774
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
CID 108741843
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
(2-methylfuran-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 801097
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 78768583) is (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(c3ccccn3)CC2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is QFTOYXZBNVCZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-12-14(10-13(21(24)25)11-15(12)22(26)27)17(23)20-8-6-19(7-9-20)16-4-2-3-5-18-16/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 371.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 78768583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).