(4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile

C15H17NO — CID 6543850

IUPAC(4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile
SMILESC=C(C)[C@@H]1CC=C(C)C2=CC(=O)CC[C@@]21C#N
InChIInChI=1S/C15H17NO/c1-10(2)13-5-4-11(3)14-8-12(17)6-7-15(13,14)9-16/h4,8,13H,1,5-7H2,2-3H3/t13-,15-/m0/s1
InChIKeyZGKMAOYWLWHOSB-ZFWWWQNUSA-N
MW227.31 g/mol
LogP3.33
Rot. Bonds1

About (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile

(4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile (PubChem CID 6543850) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile.

Molecular Properties

Compound Name(4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile
PubChem CID6543850
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile
SMILESC=C(C)[C@@H]1CC=C(C)C2=CC(=O)CC[C@@]21C#N
InChIInChI=1S/C15H17NO/c1-10(2)13-5-4-11(3)14-8-12(17)6-7-15(13,14)9-16/h4,8,13H,1,5-7H2,2-3H3/t13-,15-/m0/s1
InChIKeyZGKMAOYWLWHOSB-ZFWWWQNUSA-N
XLogP3.33
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.33
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 (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile?
The IUPAC name of (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile (CID 6543850) is (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile.
What is the SMILES notation for (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile?
The canonical SMILES for (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile is C=C(C)[C@@H]1CC=C(C)C2=CC(=O)CC[C@@]21C#N.
What is the InChIKey of (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile?
The InChIKey is ZGKMAOYWLWHOSB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H17NO/c1-10(2)13-5-4-11(3)14-8-12(17)6-7-15(13,14)9-16/h4,8,13H,1,5-7H2,2-3H3/t13-,15-/m0/s1.
What are the key properties of (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile?
(4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile has a molecular weight of 227.31 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-1-methyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalene-4a-carbonitrile is sourced from PubChem (CID 6543850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).