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

C14H17N3O3 — CID 886140

IUPAC(E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O3/c1-15-8-10-16(11-9-15)14(18)7-4-12-2-5-13(6-3-12)17(19)20/h2-7H,8-11H2,1H3/b7-4+
InChIKeyYTGIZLGBCMZERO-QPJJXVBHSA-N
MW275.31 g/mol
LogP1.38
Rot. Bonds3

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

(E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 886140) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID886140
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O3/c1-15-8-10-16(11-9-15)14(18)7-4-12-2-5-13(6-3-12)17(19)20/h2-7H,8-11H2,1H3/b7-4+
InChIKeyYTGIZLGBCMZERO-QPJJXVBHSA-N
XLogP1.38
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 886140) is (E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is YTGIZLGBCMZERO-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-15-8-10-16(11-9-15)14(18)7-4-12-2-5-13(6-3-12)17(19)20/h2-7H,8-11H2,1H3/b7-4+.
What are the key properties of (E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 275.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 886140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).