2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one

C18H22N2O8 — CID 129207561

IUPAC2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one
SMILESO=C1OC(C(O)CO)C(OCc2cc(N3CCCCC3)ccc2[N+](=O)[O-])=C1O
InChIInChI=1S/C18H22N2O8/c21-9-14(22)16-17(15(23)18(24)28-16)27-10-11-8-12(4-5-13(11)20(25)26)19-6-2-1-3-7-19/h4-5,8,14,16,21-23H,1-3,6-7,9-10H2
InChIKeyUKBQLACPZLYXEB-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.15
Rot. Bonds7

About 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one

2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one (PubChem CID 129207561) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one
PubChem CID129207561
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Name2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one
SMILESO=C1OC(C(O)CO)C(OCc2cc(N3CCCCC3)ccc2[N+](=O)[O-])=C1O
InChIInChI=1S/C18H22N2O8/c21-9-14(22)16-17(15(23)18(24)28-16)27-10-11-8-12(4-5-13(11)20(25)26)19-6-2-1-3-7-19/h4-5,8,14,16,21-23H,1-3,6-7,9-10H2
InChIKeyUKBQLACPZLYXEB-UHFFFAOYSA-N
XLogP1.15
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-docosoxy-4-hydroxy-2H-furan-5-one
CID 24953738
2-nitro-4-pyrrolidin-1-ylphenol
CID 57325180
1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
CID 59452871
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3-methylbutoxy)-2H-furan-5-one
CID 69422543
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane
CID 114057867
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991
[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol
CID 114057808
1-(4-ethenyl-3-nitrophenyl)piperidine
CID 67906048

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one?
The IUPAC name of 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one (CID 129207561) is 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one is O=C1OC(C(O)CO)C(OCc2cc(N3CCCCC3)ccc2[N+](=O)[O-])=C1O.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one?
The InChIKey is UKBQLACPZLYXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O8/c21-9-14(22)16-17(15(23)18(24)28-16)27-10-11-8-12(4-5-13(11)20(25)26)19-6-2-1-3-7-19/h4-5,8,14,16,21-23H,1-3,6-7,9-10H2.
What are the key properties of 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one?
2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one has a molecular weight of 394.38 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2-nitro-5-piperidin-1-ylphenyl)methoxy]-2H-furan-5-one is sourced from PubChem (CID 129207561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).