(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C13H16FN3O4 — CID 60876774

IUPAC(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1[N+](=O)[O-])N1CCN(CCO)CC1
InChIInChI=1S/C13H16FN3O4/c14-10-1-2-12(17(20)21)11(9-10)13(19)16-5-3-15(4-6-16)7-8-18/h1-2,9,18H,3-8H2
InChIKeyVQZQVAKJGKLRCE-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.48
Rot. Bonds4

About (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 60876774) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID60876774
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1[N+](=O)[O-])N1CCN(CCO)CC1
InChIInChI=1S/C13H16FN3O4/c14-10-1-2-12(17(20)21)11(9-10)13(19)16-5-3-15(4-6-16)7-8-18/h1-2,9,18H,3-8H2
InChIKeyVQZQVAKJGKLRCE-UHFFFAOYSA-N
XLogP0.48
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.48
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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Related Compounds

[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65461227
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 111105291
(5-hydroxy-2-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 102740295
[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 80661927
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43392538
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 60876774) is (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1cc(F)ccc1[N+](=O)[O-])N1CCN(CCO)CC1.
What is the InChIKey of (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is VQZQVAKJGKLRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c14-10-1-2-12(17(20)21)11(9-10)13(19)16-5-3-15(4-6-16)7-8-18/h1-2,9,18H,3-8H2.
What are the key properties of (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 297.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 60876774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).