6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile

C10H9NO — CID 66806793

IUPAC6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile
SMILESCC1=CCC2C=C(C#N)OC2=C1
InChIInChI=1S/C10H9NO/c1-7-2-3-8-5-9(6-11)12-10(8)4-7/h2,4-5,8H,3H2,1H3
InChIKeyWQZIBMHNCDYHDJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP2.27
Rot. Bonds

About 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile

6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile (PubChem CID 66806793) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile
PubChem CID66806793
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile
SMILESCC1=CCC2C=C(C#N)OC2=C1
InChIInChI=1S/C10H9NO/c1-7-2-3-8-5-9(6-11)12-10(8)4-7/h2,4-5,8H,3H2,1H3
InChIKeyWQZIBMHNCDYHDJ-UHFFFAOYSA-N
XLogP2.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile?
The IUPAC name of 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile (CID 66806793) is 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile?
The canonical SMILES for 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile is CC1=CCC2C=C(C#N)OC2=C1.
What is the InChIKey of 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile?
The InChIKey is WQZIBMHNCDYHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-7-2-3-8-5-9(6-11)12-10(8)4-7/h2,4-5,8H,3H2,1H3.
What are the key properties of 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile?
6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3a,4-dihydro-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 66806793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).