7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

C16H23NO — CID 170691330

IUPAC7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILES[C-]#[N+]C(CC=C(C)C)C1(C)C2CCC1(C)C(=O)C2
InChIInChI=1S/C16H23NO/c1-11(2)6-7-13(17-5)16(4)12-8-9-15(16,3)14(18)10-12/h6,12-13H,7-10H2,1-4H3
InChIKeyORKQKGVOCOPTQY-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.03
Rot. Bonds3

About 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 170691330) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID170691330
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILES[C-]#[N+]C(CC=C(C)C)C1(C)C2CCC1(C)C(=O)C2
InChIInChI=1S/C16H23NO/c1-11(2)6-7-13(17-5)16(4)12-8-9-15(16,3)14(18)10-12/h6,12-13H,7-10H2,1-4H3
InChIKeyORKQKGVOCOPTQY-UHFFFAOYSA-N
XLogP4.03
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 170691330) is 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is [C-]#[N+]C(CC=C(C)C)C1(C)C2CCC1(C)C(=O)C2.
What is the InChIKey of 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is ORKQKGVOCOPTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11(2)6-7-13(17-5)16(4)12-8-9-15(16,3)14(18)10-12/h6,12-13H,7-10H2,1-4H3.
What are the key properties of 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 245.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyano-4-methylpent-3-enyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 170691330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).