3-(furan-3-yl)-2,2-dimethylpropanenitrile

C9H11NO — CID 83182126

IUPAC3-(furan-3-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)Cc1ccoc1
InChIInChI=1S/C9H11NO/c1-9(2,7-10)5-8-3-4-11-6-8/h3-4,6H,5H2,1-2H3
InChIKeyHBCMEQSKEAGYLC-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.37
Rot. Bonds2

About 3-(furan-3-yl)-2,2-dimethylpropanenitrile

3-(furan-3-yl)-2,2-dimethylpropanenitrile (PubChem CID 83182126) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-(furan-3-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(furan-3-yl)-2,2-dimethylpropanenitrile
PubChem CID83182126
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-(furan-3-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)Cc1ccoc1
InChIInChI=1S/C9H11NO/c1-9(2,7-10)5-8-3-4-11-6-8/h3-4,6H,5H2,1-2H3
InChIKeyHBCMEQSKEAGYLC-UHFFFAOYSA-N
XLogP2.37
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(furan-3-yl)-2,2-dimethylpropanenitrile (CID 83182126) is 3-(furan-3-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(furan-3-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(furan-3-yl)-2,2-dimethylpropanenitrile is CC(C)(C#N)Cc1ccoc1.
What is the InChIKey of 3-(furan-3-yl)-2,2-dimethylpropanenitrile?
The InChIKey is HBCMEQSKEAGYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-9(2,7-10)5-8-3-4-11-6-8/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-(furan-3-yl)-2,2-dimethylpropanenitrile?
3-(furan-3-yl)-2,2-dimethylpropanenitrile has a molecular weight of 149.19 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 83182126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).