(1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile

C16H15NO3 — CID 92540142

IUPAC(1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile
SMILESC[C@@]1(C#N)CC/C(=C\c2ccc3c(c2)OCO3)C(=O)C1
InChIInChI=1S/C16H15NO3/c1-16(9-17)5-4-12(13(18)8-16)6-11-2-3-14-15(7-11)20-10-19-14/h2-3,6-7H,4-5,8,10H2,1H3/b12-6+/t16-/m1/s1
InChIKeyUNNIWUDTQSWRDT-GXDWLZFVSA-N
MW269.30 g/mol
LogP3.08
Rot. Bonds1

About (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile

(1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile (PubChem CID 92540142) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile
PubChem CID92540142
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile
SMILESC[C@@]1(C#N)CC/C(=C\c2ccc3c(c2)OCO3)C(=O)C1
InChIInChI=1S/C16H15NO3/c1-16(9-17)5-4-12(13(18)8-16)6-11-2-3-14-15(7-11)20-10-19-14/h2-3,6-7H,4-5,8,10H2,1H3/b12-6+/t16-/m1/s1
InChIKeyUNNIWUDTQSWRDT-GXDWLZFVSA-N
XLogP3.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one
CID 6914195
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 45113132
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535368
(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6523576
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954

Frequently Asked Questions

What is the IUPAC name of (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile?
The IUPAC name of (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile (CID 92540142) is (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile?
The canonical SMILES for (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile is C[C@@]1(C#N)CC/C(=C\c2ccc3c(c2)OCO3)C(=O)C1.
What is the InChIKey of (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile?
The InChIKey is UNNIWUDTQSWRDT-GXDWLZFVSA-N. The full InChI is InChI=1S/C16H15NO3/c1-16(9-17)5-4-12(13(18)8-16)6-11-2-3-14-15(7-11)20-10-19-14/h2-3,6-7H,4-5,8,10H2,1H3/b12-6+/t16-/m1/s1.
What are the key properties of (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile?
(1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 92540142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).