cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one

C15H17NO5 — CID 11415080

IUPACcis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one
SMILESO=C1[C@@H](CC[N+](=O)[O-])CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c17-15-10(6-7-16(18)19)2-1-3-12(15)11-4-5-13-14(8-11)21-9-20-13/h4-5,8,10,12H,1-3,6-7,9H2/t10-,12+/m1/s1
InChIKeyARNSIORLTBGXPY-PWSUYJOCSA-N
MW291.30 g/mol
LogP2.53
Rot. Bonds4

About cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one

cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one (PubChem CID 11415080) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one
PubChem CID11415080
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namecis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one
SMILESO=C1[C@@H](CC[N+](=O)[O-])CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c17-15-10(6-7-16(18)19)2-1-3-12(15)11-4-5-13-14(8-11)21-9-20-13/h4-5,8,10,12H,1-3,6-7,9H2/t10-,12+/m1/s1
InChIKeyARNSIORLTBGXPY-PWSUYJOCSA-N
XLogP2.53
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
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

(1S,2S,4S,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 100824865
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 7077442
(3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole
CID 10466953
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate
CID 11199282
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]cyclopentan-1-one
CID 79565192
[(1R,3R)-3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine
CID 69207176
(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 749249
4-amino-5-(1,3-benzodioxol-5-yl)-1,5-dihydroimidazol-2-one
CID 79962095

Frequently Asked Questions

What is the IUPAC name of cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one?
The IUPAC name of cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one (CID 11415080) is cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one?
The canonical SMILES for cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one is O=C1[C@@H](CC[N+](=O)[O-])CCC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one?
The InChIKey is ARNSIORLTBGXPY-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H17NO5/c17-15-10(6-7-16(18)19)2-1-3-12(15)11-4-5-13-14(8-11)21-9-20-13/h4-5,8,10,12H,1-3,6-7,9H2/t10-,12+/m1/s1.
What are the key properties of cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one?
cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one has a molecular weight of 291.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one is sourced from PubChem (CID 11415080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).