2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile

C11H9NO2 — CID 21251515

IUPAC2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile
SMILESCc1c(CO)oc2cc(C#N)ccc12
InChIInChI=1S/C11H9NO2/c1-7-9-3-2-8(5-12)4-10(9)14-11(7)6-13/h2-4,13H,6H2,1H3
InChIKeyFVBVHUYZBGHTNT-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.11
Rot. Bonds1

About 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile

2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile (PubChem CID 21251515) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile
PubChem CID21251515
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile
SMILESCc1c(CO)oc2cc(C#N)ccc12
InChIInChI=1S/C11H9NO2/c1-7-9-3-2-8(5-12)4-10(9)14-11(7)6-13/h2-4,13H,6H2,1H3
InChIKeyFVBVHUYZBGHTNT-UHFFFAOYSA-N
XLogP2.11
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile (CID 21251515) is 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile is Cc1c(CO)oc2cc(C#N)ccc12.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile?
The InChIKey is FVBVHUYZBGHTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-7-9-3-2-8(5-12)4-10(9)14-11(7)6-13/h2-4,13H,6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile?
2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile has a molecular weight of 187.20 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile is sourced from PubChem (CID 21251515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).