(6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one

C15H17NO3 — CID 938007

IUPAC(6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@@H]1CCCC(=CNc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C15H17NO3/c1-10-3-2-4-11(15(10)17)8-16-12-5-6-13-14(7-12)19-9-18-13/h5-8,10,16H,2-4,9H2,1H3/t10-/m1/s1
InChIKeyUHMAKKFDRQVDAF-SNVBAGLBSA-N
MW259.31 g/mol
LogP3.10
Rot. Bonds2

About (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one

(6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one (PubChem CID 938007) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one
PubChem CID938007
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@@H]1CCCC(=CNc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C15H17NO3/c1-10-3-2-4-11(15(10)17)8-16-12-5-6-13-14(7-12)19-9-18-13/h5-8,10,16H,2-4,9H2,1H3/t10-/m1/s1
InChIKeyUHMAKKFDRQVDAF-SNVBAGLBSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one
CID 3434326
(2Z,6S)-2-[(4-iodoanilino)methylidene]-6-methylcyclohexan-1-one
CID 126187364
(2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one
CID 124550775
(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6523576
(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine
CID 115418161
N-(1,3-benzodioxol-5-yl)-6-oxodiazinane-3-carboxamide
CID 78270217
3-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1-methylurea
CID 51301770
2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione
CID 123957600
trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
CID 102730964
1-(1,3-benzodioxol-5-yl)-3-[(E)-2-cyclopentylprop-1-enyl]urea
CID 108914073
1-(1,3-benzodioxol-5-yl)-3-(dicyclopropylmethyl)urea
CID 47141802

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one (CID 938007) is (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one is C[C@@H]1CCCC(=CNc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is UHMAKKFDRQVDAF-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-3-2-4-11(15(10)17)8-16-12-5-6-13-14(7-12)19-9-18-13/h5-8,10,16H,2-4,9H2,1H3/t10-/m1/s1.
What are the key properties of (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one?
(6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 259.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 938007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).