(2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one

C15H17NO3 — CID 124550775

IUPAC(2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one
SMILESC[C@@H]1CCC(=O)/C(=C/Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H17NO3/c1-10-2-4-13(17)11(6-10)8-16-12-3-5-14-15(7-12)19-9-18-14/h3,5,7-8,10,16H,2,4,6,9H2,1H3/b11-8+/t10-/m1/s1
InChIKeyMPRYIWPEWKUIQG-MXBGMFSPSA-N
MW259.31 g/mol
LogP3.10
Rot. Bonds2

About (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one

(2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one (PubChem CID 124550775) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one
PubChem CID124550775
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one
SMILESC[C@@H]1CCC(=O)/C(=C/Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H17NO3/c1-10-2-4-13(17)11(6-10)8-16-12-3-5-14-15(7-12)19-9-18-14/h3,5,7-8,10,16H,2,4,6,9H2,1H3/b11-8+/t10-/m1/s1
InChIKeyMPRYIWPEWKUIQG-MXBGMFSPSA-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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Frequently Asked Questions

What is the IUPAC name of (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one (CID 124550775) is (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one is C[C@@H]1CCC(=O)/C(=C/Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is MPRYIWPEWKUIQG-MXBGMFSPSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-2-4-13(17)11(6-10)8-16-12-3-5-14-15(7-12)19-9-18-14/h3,5,7-8,10,16H,2,4,6,9H2,1H3/b11-8+/t10-/m1/s1.
What are the key properties of (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one?
(2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-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 (2E,4R)-2-[(1,3-benzodioxol-5-ylamino)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 124550775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).