(1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile

C11H17NO — CID 102423827

IUPAC(1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile
SMILESC[C@H]1O[C@H](C#N)[C@@H]2CCCC[C@]12C
InChIInChI=1S/C11H17NO/c1-8-11(2)6-4-3-5-9(11)10(7-12)13-8/h8-10H,3-6H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyUJACRNYOSIAPOY-LMLFDSFASA-N
MW179.26 g/mol
LogP2.49
Rot. Bonds

About (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile

(1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile (PubChem CID 102423827) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile.

Molecular Properties

Compound Name(1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile
PubChem CID102423827
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile
SMILESC[C@H]1O[C@H](C#N)[C@@H]2CCCC[C@]12C
InChIInChI=1S/C11H17NO/c1-8-11(2)6-4-3-5-9(11)10(7-12)13-8/h8-10H,3-6H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyUJACRNYOSIAPOY-LMLFDSFASA-N
XLogP2.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile?
The IUPAC name of (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile (CID 102423827) is (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile.
What is the SMILES notation for (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile?
The canonical SMILES for (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile is C[C@H]1O[C@H](C#N)[C@@H]2CCCC[C@]12C.
What is the InChIKey of (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile?
The InChIKey is UJACRNYOSIAPOY-LMLFDSFASA-N. The full InChI is InChI=1S/C11H17NO/c1-8-11(2)6-4-3-5-9(11)10(7-12)13-8/h8-10H,3-6H2,1-2H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile?
(1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile has a molecular weight of 179.26 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,7aR)-3,3a-dimethyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carbonitrile is sourced from PubChem (CID 102423827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).