(4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile

C16H21NO — CID 7784313

IUPAC(4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile
SMILESC=C(C)[C@@H]1CCC(C)(C)C2=CC(=O)CC[C@]21C#N
InChIInChI=1S/C16H21NO/c1-11(2)13-6-7-15(3,4)14-9-12(18)5-8-16(13,14)10-17/h9,13H,1,5-8H2,2-4H3/t13-,16+/m0/s1
InChIKeyDZPJETQITYUNNF-XJKSGUPXSA-N
MW243.35 g/mol
LogP3.80
Rot. Bonds1

About (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile

(4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile (PubChem CID 7784313) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile.

Molecular Properties

Compound Name(4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile
PubChem CID7784313
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile
SMILESC=C(C)[C@@H]1CCC(C)(C)C2=CC(=O)CC[C@]21C#N
InChIInChI=1S/C16H21NO/c1-11(2)13-6-7-15(3,4)14-9-12(18)5-8-16(13,14)10-17/h9,13H,1,5-8H2,2-4H3/t13-,16+/m0/s1
InChIKeyDZPJETQITYUNNF-XJKSGUPXSA-N
XLogP3.80
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4bS,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 16202704
4,8a-Dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
CID 565648
1-(2,3,8,8-Tetramethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)ethanone
CID 109194
(4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 24962673
(4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 9840075
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile
CID 10171717
(4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile
CID 10171839
(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 10193084
(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile
CID 10286260
Steroid scaffold, 9
CID 124221790
rel-(4bR,8aS,10aR)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile
CID 16202705
(4bR,8aS,10aR)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 11198002

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile?
The IUPAC name of (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile (CID 7784313) is (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile.
What is the SMILES notation for (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile?
The canonical SMILES for (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile is C=C(C)[C@@H]1CCC(C)(C)C2=CC(=O)CC[C@]21C#N.
What is the InChIKey of (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile?
The InChIKey is DZPJETQITYUNNF-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H21NO/c1-11(2)13-6-7-15(3,4)14-9-12(18)5-8-16(13,14)10-17/h9,13H,1,5-8H2,2-4H3/t13-,16+/m0/s1.
What are the key properties of (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile?
(4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-1,1-dimethyl-7-oxo-4-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-4a-carbonitrile is sourced from PubChem (CID 7784313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).