3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

C15H18FN3O4 — CID 111105291

IUPAC3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)cc1[N+](=O)[O-])N1CCN(CCO)CC1
InChIInChI=1S/C15H18FN3O4/c16-13-3-1-12(14(11-13)19(22)23)2-4-15(21)18-7-5-17(6-8-18)9-10-20/h1-4,11,20H,5-10H2
InChIKeyCQWGALKQXOSYLC-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.88
Rot. Bonds5

About 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 111105291) has the molecular formula C15H18FN3O4 and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID111105291
Molecular FormulaC15H18FN3O4
Molecular Weight323.32 g/mol
Exact Mass323.13
IUPAC Name3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)cc1[N+](=O)[O-])N1CCN(CCO)CC1
InChIInChI=1S/C15H18FN3O4/c16-13-3-1-12(14(11-13)19(22)23)2-4-15(21)18-7-5-17(6-8-18)9-10-20/h1-4,11,20H,5-10H2
InChIKeyCQWGALKQXOSYLC-UHFFFAOYSA-N
XLogP0.88
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
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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Related Compounds

(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 103599105
(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 95616198
(E)-3-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 39161596
N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020153
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
(E)-3-[2,3-dichloro-4-[2,3-dichloro-4-[(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 139989645
(E)-1-(4-acetylpiperazin-1-yl)-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 11109165
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 103599089
3-(2,4-difluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 91413237

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 111105291) is 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(F)cc1[N+](=O)[O-])N1CCN(CCO)CC1.
What is the InChIKey of 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CQWGALKQXOSYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4/c16-13-3-1-12(14(11-13)19(22)23)2-4-15(21)18-7-5-17(6-8-18)9-10-20/h1-4,11,20H,5-10H2.
What are the key properties of 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 323.32 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 111105291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).