(4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C17H18N4O4 — CID 888155

IUPAC(4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O4/c1-25-15-6-5-13(12-14(15)21(23)24)17(22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3
InChIKeyRNHPGNCUODKFBH-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.96
Rot. Bonds4

About (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 888155) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID888155
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O4/c1-25-15-6-5-13(12-14(15)21(23)24)17(22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3
InChIKeyRNHPGNCUODKFBH-UHFFFAOYSA-N
XLogP1.96
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 888155) is (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is RNHPGNCUODKFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-25-15-6-5-13(12-14(15)21(23)24)17(22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 342.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 888155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).