2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile

C17H20N2O — CID 173466433

IUPAC2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile
SMILESCC1CC2CC(C)CC3C(=C(C#N)C#N)C(=O)C(C1)C23
InChIInChI=1S/C17H20N2O/c1-9-3-11-4-10(2)6-14-15(11)13(5-9)16(17(14)20)12(7-18)8-19/h9-11,13-15H,3-6H2,1-2H3
InChIKeyFIPPNZQIRPAJDE-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.24
Rot. Bonds

About 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile

2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile (PubChem CID 173466433) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile
PubChem CID173466433
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile
SMILESCC1CC2CC(C)CC3C(=C(C#N)C#N)C(=O)C(C1)C23
InChIInChI=1S/C17H20N2O/c1-9-3-11-4-10(2)6-14-15(11)13(5-9)16(17(14)20)12(7-18)8-19/h9-11,13-15H,3-6H2,1-2H3
InChIKeyFIPPNZQIRPAJDE-UHFFFAOYSA-N
XLogP3.24
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile?
The IUPAC name of 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile (CID 173466433) is 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile is CC1CC2CC(C)CC3C(=C(C#N)C#N)C(=O)C(C1)C23.
What is the InChIKey of 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile?
The InChIKey is FIPPNZQIRPAJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-9-3-11-4-10(2)6-14-15(11)13(5-9)16(17(14)20)12(7-18)8-19/h9-11,13-15H,3-6H2,1-2H3.
What are the key properties of 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile?
2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile has a molecular weight of 268.36 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile is sourced from PubChem (CID 173466433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).