1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one

C19H23N3O4 — CID 71848093

IUPAC1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCC(N2CCCCC2=O)CC1
InChIInChI=1S/C19H23N3O4/c23-18(8-7-15-4-3-5-17(14-15)22(25)26)20-12-9-16(10-13-20)21-11-2-1-6-19(21)24/h3-5,7-8,14,16H,1-2,6,9-13H2
InChIKeyZXCCOYOOYMYAQX-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.61
Rot. Bonds4

About 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one

1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one (PubChem CID 71848093) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one
PubChem CID71848093
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCC(N2CCCCC2=O)CC1
InChIInChI=1S/C19H23N3O4/c23-18(8-7-15-4-3-5-17(14-15)22(25)26)20-12-9-16(10-13-20)21-11-2-1-6-19(21)24/h3-5,7-8,14,16H,1-2,6,9-13H2
InChIKeyZXCCOYOOYMYAQX-UHFFFAOYSA-N
XLogP2.61
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.61
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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Related Compounds

1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one
CID 175757597

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one?
The IUPAC name of 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one (CID 71848093) is 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one?
The canonical SMILES for 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one is O=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCC(N2CCCCC2=O)CC1.
What is the InChIKey of 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one?
The InChIKey is ZXCCOYOOYMYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-18(8-7-15-4-3-5-17(14-15)22(25)26)20-12-9-16(10-13-20)21-11-2-1-6-19(21)24/h3-5,7-8,14,16H,1-2,6,9-13H2.
What are the key properties of 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one?
1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one has a molecular weight of 357.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 71848093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).