7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one

C12H13NO5 — CID 102205281

IUPAC7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one
SMILESO=C1CCC2(O)CC1C(c1ccco1)C2[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c14-8-3-4-12(15)6-7(8)10(11(12)13(16)17)9-2-1-5-18-9/h1-2,5,7,10-11,15H,3-4,6H2
InChIKeyQIVSJZRVYXZHFE-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.12
Rot. Bonds2

About 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one

7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one (PubChem CID 102205281) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one
PubChem CID102205281
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one
SMILESO=C1CCC2(O)CC1C(c1ccco1)C2[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c14-8-3-4-12(15)6-7(8)10(11(12)13(16)17)9-2-1-5-18-9/h1-2,5,7,10-11,15H,3-4,6H2
InChIKeyQIVSJZRVYXZHFE-UHFFFAOYSA-N
XLogP1.12
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.12
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

(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
CID 11905247
7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol
CID 71126122
1-[(1S,2R,4S,5R)-4,5-bis(furan-2-yl)-2-hydroxy-2-methylcyclopentyl]ethanone
CID 101338916
(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol
CID 102110345
(1R,5R,6S,9R)-9-(furan-2-yl)-6-hydroxy-5-nitro-3-oxabicyclo[3.3.1]nonan-2-one
CID 71726384
3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one
CID 68546064
2,4-bis(furan-2-yl)cyclobutane-1,3-dicarboxylic acid
CID 137370721
(3R,4S)-4-(furan-2-yl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 122191718
[(3S,6R,7S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(furan-2-yl)-3-methoxy-9-methylidene-7-nitro-2,4-dioxabicyclo[3.3.1]nonan-3-yl]methanol
CID 102339252
(3R,6S,7R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-(furan-2-yl)-3-methoxy-9-methylidene-7-nitro-2,4-dioxabicyclo[3.3.1]nonane-3-carbaldehyde
CID 102339249
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54772496
1-amino-2-(furan-2-yl)cyclopropane-1-carboxylic acid
CID 55297115

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one?
The IUPAC name of 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one (CID 102205281) is 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one?
The canonical SMILES for 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one is O=C1CCC2(O)CC1C(c1ccco1)C2[N+](=O)[O-].
What is the InChIKey of 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one?
The InChIKey is QIVSJZRVYXZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-8-3-4-12(15)6-7(8)10(11(12)13(16)17)9-2-1-5-18-9/h1-2,5,7,10-11,15H,3-4,6H2.
What are the key properties of 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one?
7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one has a molecular weight of 251.24 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 102205281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).