2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol

C14H19N3O3 — CID 162683126

IUPAC2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol
SMILESC=C(C(O)c1ccc([N+](=O)[O-])cc1)N1CCN(C)CC1
InChIInChI=1S/C14H19N3O3/c1-11(16-9-7-15(2)8-10-16)14(18)12-3-5-13(6-4-12)17(19)20/h3-6,14,18H,1,7-10H2,2H3
InChIKeyQBFNSOLIAPHRFD-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.39
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol

2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol (PubChem CID 162683126) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol
PubChem CID162683126
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol
SMILESC=C(C(O)c1ccc([N+](=O)[O-])cc1)N1CCN(C)CC1
InChIInChI=1S/C14H19N3O3/c1-11(16-9-7-15(2)8-10-16)14(18)12-3-5-13(6-4-12)17(19)20/h3-6,14,18H,1,7-10H2,2H3
InChIKeyQBFNSOLIAPHRFD-UHFFFAOYSA-N
XLogP1.39
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol (CID 162683126) is 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol is C=C(C(O)c1ccc([N+](=O)[O-])cc1)N1CCN(C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol?
The InChIKey is QBFNSOLIAPHRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(16-9-7-15(2)8-10-16)14(18)12-3-5-13(6-4-12)17(19)20/h3-6,14,18H,1,7-10H2,2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol?
2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol has a molecular weight of 277.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol is sourced from PubChem (CID 162683126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).