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

C14H18N3O3+ — CID 7040099

IUPAC(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC[NH+]1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17N3O3/c1-15-7-9-16(10-8-15)14(18)6-5-12-3-2-4-13(11-12)17(19)20/h2-6,11H,7-10H2,1H3/p+1/b6-5+
InChIKeyOFDQOCAHLLGWNI-AATRIKPKSA-O
MW276.32 g/mol
LogP-0.04
Rot. Bonds3

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

(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 7040099) has the molecular formula C14H18N3O3+ and a molecular weight of 276.32 g/mol. Its IUPAC name is (E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID7040099
Molecular FormulaC14H18N3O3+
Molecular Weight276.32 g/mol
Exact Mass276.13
IUPAC Name(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC[NH+]1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17N3O3/c1-15-7-9-16(10-8-15)14(18)6-5-12-3-2-4-13(11-12)17(19)20/h2-6,11H,7-10H2,1H3/p+1/b6-5+
InChIKeyOFDQOCAHLLGWNI-AATRIKPKSA-O
XLogP-0.04
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4805757
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 6213489
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 7040099) is (E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is C[NH+]1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is OFDQOCAHLLGWNI-AATRIKPKSA-O. The full InChI is InChI=1S/C14H17N3O3/c1-15-7-9-16(10-8-15)14(18)6-5-12-3-2-4-13(11-12)17(19)20/h2-6,11H,7-10H2,1H3/p+1/b6-5+.
What are the key properties of (E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 276.32 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 7040099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).