(1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile

C13H11NO2 — CID 129383941

IUPAC(1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile
SMILESCC1(C)C(=O)c2ccc(C#N)cc2[C@H]2O[C@@H]21
InChIInChI=1S/C13H11NO2/c1-13(2)11(15)8-4-3-7(6-14)5-9(8)10-12(13)16-10/h3-5,10,12H,1-2H3/t10-,12+/m1/s1
InChIKeyHUTDXSZZYGKSHK-PWSUYJOCSA-N
MW213.24 g/mol
LogP2.22
Rot. Bonds

About (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile

(1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile (PubChem CID 129383941) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile.

Molecular Properties

Compound Name(1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile
PubChem CID129383941
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name(1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile
SMILESCC1(C)C(=O)c2ccc(C#N)cc2[C@H]2O[C@@H]21
InChIInChI=1S/C13H11NO2/c1-13(2)11(15)8-4-3-7(6-14)5-9(8)10-12(13)16-10/h3-5,10,12H,1-2H3/t10-,12+/m1/s1
InChIKeyHUTDXSZZYGKSHK-PWSUYJOCSA-N
XLogP2.22
TPSA53.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
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9,10-dioxoanthracene-2-carbonitrile
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1-oxo-3H-2-benzofuran-5-carbonitrile
CID 821218
7,9-dimethyl-9H-fluorene-2-carbonitrile
CID 149236608
9-oxofluorene-3-carbonitrile
CID 1237535
(2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile
CID 54578756
3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 14857319
6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene
CID 14896382
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989

Frequently Asked Questions

What is the IUPAC name of (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile?
The IUPAC name of (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile (CID 129383941) is (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile.
What is the SMILES notation for (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile?
The canonical SMILES for (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile is CC1(C)C(=O)c2ccc(C#N)cc2[C@H]2O[C@@H]21.
What is the InChIKey of (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile?
The InChIKey is HUTDXSZZYGKSHK-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H11NO2/c1-13(2)11(15)8-4-3-7(6-14)5-9(8)10-12(13)16-10/h3-5,10,12H,1-2H3/t10-,12+/m1/s1.
What are the key properties of (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile?
(1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bR)-2,2-dimethyl-3-oxo-1a,7b-dihydronaphtho[1,2-b]oxirene-6-carbonitrile is sourced from PubChem (CID 129383941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).