(4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile

C14H17NO — CID 11229651

IUPAC(4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile
SMILESC[C@@H]1C=CC[C@@H]2C(C)(C)C=CC(=O)[C@]12C#N
InChIInChI=1S/C14H17NO/c1-10-5-4-6-11-13(2,3)8-7-12(16)14(10,11)9-15/h4-5,7-8,10-11H,6H2,1-3H3/t10-,11-,14-/m1/s1
InChIKeyKMSPGHDFGYOSDI-JTNHKYCSSA-N
MW215.30 g/mol
LogP2.87
Rot. Bonds

About (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile

(4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile (PubChem CID 11229651) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile.

Molecular Properties

Compound Name(4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile
PubChem CID11229651
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile
SMILESC[C@@H]1C=CC[C@@H]2C(C)(C)C=CC(=O)[C@]12C#N
InChIInChI=1S/C14H17NO/c1-10-5-4-6-11-13(2,3)8-7-12(16)14(10,11)9-15/h4-5,7-8,10-11H,6H2,1-3H3/t10-,11-,14-/m1/s1
InChIKeyKMSPGHDFGYOSDI-JTNHKYCSSA-N
XLogP2.87
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile?
The IUPAC name of (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile (CID 11229651) is (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile.
What is the SMILES notation for (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile?
The canonical SMILES for (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile is C[C@@H]1C=CC[C@@H]2C(C)(C)C=CC(=O)[C@]12C#N.
What is the InChIKey of (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile?
The InChIKey is KMSPGHDFGYOSDI-JTNHKYCSSA-N. The full InChI is InChI=1S/C14H17NO/c1-10-5-4-6-11-13(2,3)8-7-12(16)14(10,11)9-15/h4-5,7-8,10-11H,6H2,1-3H3/t10-,11-,14-/m1/s1.
What are the key properties of (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile?
(4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile is sourced from PubChem (CID 11229651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).