(E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

C18H18N4O3 — CID 7478715

IUPAC(E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18N4O3/c23-18(8-7-15-4-3-5-16(14-15)22(24)25)21-12-10-20(11-13-21)17-6-1-2-9-19-17/h1-9,14H,10-13H2/b8-7+
InChIKeyMXWUWALJVSTHKX-BQYQJAHWSA-N
MW338.37 g/mol
LogP2.35
Rot. Bonds4

About (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 7478715) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID7478715
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18N4O3/c23-18(8-7-15-4-3-5-16(14-15)22(24)25)21-12-10-20(11-13-21)17-6-1-2-9-19-17/h1-9,14H,10-13H2/b8-7+
InChIKeyMXWUWALJVSTHKX-BQYQJAHWSA-N
XLogP2.35
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 7478715) is (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is MXWUWALJVSTHKX-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-18(8-7-15-4-3-5-16(14-15)22(24)25)21-12-10-20(11-13-21)17-6-1-2-9-19-17/h1-9,14H,10-13H2/b8-7+.
What are the key properties of (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 338.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7478715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).