5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one

C16H17NO4 — CID 102205279

IUPAC5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one
SMILESO=C1CCC2(O)CC1C(/C=C/c1ccccc1)C2[N+](=O)[O-]
InChIInChI=1S/C16H17NO4/c18-14-8-9-16(19)10-13(14)12(15(16)17(20)21)7-6-11-4-2-1-3-5-11/h1-7,12-13,15,19H,8-10H2/b7-6+
InChIKeyWNVOTDATAABVHU-VOTSOKGWSA-N
MW287.31 g/mol
LogP2.08
Rot. Bonds3

About 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one

5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one (PubChem CID 102205279) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one
PubChem CID102205279
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one
SMILESO=C1CCC2(O)CC1C(/C=C/c1ccccc1)C2[N+](=O)[O-]
InChIInChI=1S/C16H17NO4/c18-14-8-9-16(19)10-13(14)12(15(16)17(20)21)7-6-11-4-2-1-3-5-11/h1-7,12-13,15,19H,8-10H2/b7-6+
InChIKeyWNVOTDATAABVHU-VOTSOKGWSA-N
XLogP2.08
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one
CID 102205281
2-[(E)-2-phenylethenyl]cyclobutan-1-one
CID 131241395
(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
CID 132918845
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
[2-nitro-1-(2-phenylethenyl)cyclopentyl]methanol
CID 91334577
(1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one
CID 134853669
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane
CID 154135688
1-[(E)-2-phenylethenyl]cyclopropan-1-ol
CID 15686065
(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048529
(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 102440730

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one?
The IUPAC name of 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one (CID 102205279) is 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one?
The canonical SMILES for 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one is O=C1CCC2(O)CC1C(/C=C/c1ccccc1)C2[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one?
The InChIKey is WNVOTDATAABVHU-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14-8-9-16(19)10-13(14)12(15(16)17(20)21)7-6-11-4-2-1-3-5-11/h1-7,12-13,15,19H,8-10H2/b7-6+.
What are the key properties of 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one?
5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one has a molecular weight of 287.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 102205279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).