(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one

C13H13NO3 — CID 10513686

IUPAC(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one
SMILESO=C1[C@@H]2CC[C@H]1[C@@H](c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C13H13NO3/c15-13-8-5-6-10(13)11(7-8)9-3-1-2-4-12(9)14(16)17/h1-4,8,10-11H,5-7H2/t8-,10+,11-/m1/s1
InChIKeyHZMRYRZPWKGBMB-DVVUODLYSA-N
MW231.25 g/mol
LogP2.68
Rot. Bonds2

About (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one

(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one (PubChem CID 10513686) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one.

Molecular Properties

Compound Name(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one
PubChem CID10513686
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one
SMILESO=C1[C@@H]2CC[C@H]1[C@@H](c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C13H13NO3/c15-13-8-5-6-10(13)11(7-8)9-3-1-2-4-12(9)14(16)17/h1-4,8,10-11H,5-7H2/t8-,10+,11-/m1/s1
InChIKeyHZMRYRZPWKGBMB-DVVUODLYSA-N
XLogP2.68
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
(3S)-3-(2-nitrophenyl)pyrrolidine
CID 95436908
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CID 123803581
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
4-fluoro-2-(2-nitrophenyl)oxane
CID 153397321
(4R)-4-(2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184830
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733
(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
CID 171186092

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one?
The IUPAC name of (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one (CID 10513686) is (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one.
What is the SMILES notation for (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one?
The canonical SMILES for (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one is O=C1[C@@H]2CC[C@H]1[C@@H](c1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one?
The InChIKey is HZMRYRZPWKGBMB-DVVUODLYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13-8-5-6-10(13)11(7-8)9-3-1-2-4-12(9)14(16)17/h1-4,8,10-11H,5-7H2/t8-,10+,11-/m1/s1.
What are the key properties of (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one?
(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one has a molecular weight of 231.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one is sourced from PubChem (CID 10513686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).