1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile

C17H21NO — CID 79218364

IUPAC1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(CC2COc3ccccc32)CC1
InChIInChI=1S/C17H21NO/c1-13-6-8-17(12-18,9-7-13)10-14-11-19-16-5-3-2-4-15(14)16/h2-5,13-14H,6-11H2,1H3
InChIKeyQEBBCQDIQONGCX-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.27
Rot. Bonds2

About 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile

1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 79218364) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile
PubChem CID79218364
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(CC2COc3ccccc32)CC1
InChIInChI=1S/C17H21NO/c1-13-6-8-17(12-18,9-7-13)10-14-11-19-16-5-3-2-4-15(14)16/h2-5,13-14H,6-11H2,1H3
InChIKeyQEBBCQDIQONGCX-UHFFFAOYSA-N
XLogP4.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile (CID 79218364) is 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(CC2COc3ccccc32)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is QEBBCQDIQONGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-13-6-8-17(12-18,9-7-13)10-14-11-19-16-5-3-2-4-15(14)16/h2-5,13-14H,6-11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile?
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 255.36 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79218364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).