(1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

C16H19NO2 — CID 71964242

IUPAC(1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(Nc1ccccc1O)=C1C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C16H19NO2/c1-9(17-11-6-4-5-7-12(11)18)14-13(19)8-10-15(14)16(10,2)3/h4-7,10,15,17-18H,8H2,1-3H3/t10-,15-/m1/s1
InChIKeyMVIFPORDNBDLFA-MEBBXXQBSA-N
MW257.33 g/mol
LogP3.32
Rot. Bonds2

About (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

(1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (PubChem CID 71964242) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
PubChem CID71964242
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(Nc1ccccc1O)=C1C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C16H19NO2/c1-9(17-11-6-4-5-7-12(11)18)14-13(19)8-10-15(14)16(10,2)3/h4-7,10,15,17-18H,8H2,1-3H3/t10-,15-/m1/s1
InChIKeyMVIFPORDNBDLFA-MEBBXXQBSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (CID 71964242) is (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is CC(Nc1ccccc1O)=C1C(=O)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The InChIKey is MVIFPORDNBDLFA-MEBBXXQBSA-N. The full InChI is InChI=1S/C16H19NO2/c1-9(17-11-6-4-5-7-12(11)18)14-13(19)8-10-15(14)16(10,2)3/h4-7,10,15,17-18H,8H2,1-3H3/t10-,15-/m1/s1.
What are the key properties of (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
(1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one has a molecular weight of 257.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[1-(2-hydroxyanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 71964242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).