1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one

C16H19NO — CID 611586

IUPAC1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=N/c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C16H19NO/c1-15(2)12-9-10-16(15,3)14(18)13(12)17-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/b17-13-
InChIKeyWFYNJBOBCQEACO-LGMDPLHJSA-N
MW241.33 g/mol
LogP3.78
Rot. Bonds1

About 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one (PubChem CID 611586) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
PubChem CID611586
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=N/c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C16H19NO/c1-15(2)12-9-10-16(15,3)14(18)13(12)17-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/b17-13-
InChIKeyWFYNJBOBCQEACO-LGMDPLHJSA-N
XLogP3.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one (CID 611586) is 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one is CC12CCC(/C(=N/c3ccccc3)C1=O)C2(C)C.
What is the InChIKey of 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one?
The InChIKey is WFYNJBOBCQEACO-LGMDPLHJSA-N. The full InChI is InChI=1S/C16H19NO/c1-15(2)12-9-10-16(15,3)14(18)13(12)17-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/b17-13-.
What are the key properties of 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one has a molecular weight of 241.33 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 611586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).