[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone

C17H18N4O4 — CID 2968424

IUPAC[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O4/c1-25-14-4-5-15(16(11-14)21(23)24)19-7-9-20(10-8-19)17(22)13-3-2-6-18-12-13/h2-6,11-12H,7-10H2,1H3
InChIKeyJNRMJOJQRHYGGK-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.96
Rot. Bonds4

About [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone

[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 2968424) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID2968424
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O4/c1-25-14-4-5-15(16(11-14)21(23)24)19-7-9-20(10-8-19)17(22)13-3-2-6-18-12-13/h2-6,11-12H,7-10H2,1H3
InChIKeyJNRMJOJQRHYGGK-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone (CID 2968424) is [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone is COc1ccc(N2CCN(C(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is JNRMJOJQRHYGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-25-14-4-5-15(16(11-14)21(23)24)19-7-9-20(10-8-19)17(22)13-3-2-6-18-12-13/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone 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-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 2968424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).