(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one

C13H13NO4 — CID 56838601

IUPAC(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1C[C@H]2O[C@H]2C(=O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO4/c1-7-6-10-13(18-10)12(15)11(7)8-2-4-9(5-3-8)14(16)17/h2-5,7,10-11,13H,6H2,1H3/t7-,10-,11-,13-/m1/s1
InChIKeyVHWAMUADPGSZSP-GDECHXLSSA-N
MW247.25 g/mol
LogP2.05
Rot. Bonds2

About (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one

(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 56838601) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID56838601
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1C[C@H]2O[C@H]2C(=O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO4/c1-7-6-10-13(18-10)12(15)11(7)8-2-4-9(5-3-8)14(16)17/h2-5,7,10-11,13H,6H2,1H3/t7-,10-,11-,13-/m1/s1
InChIKeyVHWAMUADPGSZSP-GDECHXLSSA-N
XLogP2.05
TPSA72.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409601
(2S,3S,5S,6R)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409597
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one (CID 56838601) is (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one is C[C@@H]1C[C@H]2O[C@H]2C(=O)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is VHWAMUADPGSZSP-GDECHXLSSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7-6-10-13(18-10)12(15)11(7)8-2-4-9(5-3-8)14(16)17/h2-5,7,10-11,13H,6H2,1H3/t7-,10-,11-,13-/m1/s1.
What are the key properties of (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 247.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 56838601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).