3-methyl-5-(3-methylfuran-2-yl)pentanenitrile

C11H15NO — CID 71676545

IUPAC3-methyl-5-(3-methylfuran-2-yl)pentanenitrile
SMILESCc1ccoc1CCC(C)CC#N
InChIInChI=1S/C11H15NO/c1-9(5-7-12)3-4-11-10(2)6-8-13-11/h6,8-9H,3-5H2,1-2H3
InChIKeyCBMNKNOLVFNAAX-UHFFFAOYSA-N
MW177.25 g/mol
LogP3.07
Rot. Bonds4

About 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile

3-methyl-5-(3-methylfuran-2-yl)pentanenitrile (PubChem CID 71676545) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile.

Molecular Properties

Compound Name3-methyl-5-(3-methylfuran-2-yl)pentanenitrile
PubChem CID71676545
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-methyl-5-(3-methylfuran-2-yl)pentanenitrile
SMILESCc1ccoc1CCC(C)CC#N
InChIInChI=1S/C11H15NO/c1-9(5-7-12)3-4-11-10(2)6-8-13-11/h6,8-9H,3-5H2,1-2H3
InChIKeyCBMNKNOLVFNAAX-UHFFFAOYSA-N
XLogP3.07
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile?
The IUPAC name of 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile (CID 71676545) is 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile.
What is the SMILES notation for 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile?
The canonical SMILES for 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile is Cc1ccoc1CCC(C)CC#N.
What is the InChIKey of 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile?
The InChIKey is CBMNKNOLVFNAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-9(5-7-12)3-4-11-10(2)6-8-13-11/h6,8-9H,3-5H2,1-2H3.
What are the key properties of 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile?
3-methyl-5-(3-methylfuran-2-yl)pentanenitrile has a molecular weight of 177.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylfuran-2-yl)pentanenitrile is sourced from PubChem (CID 71676545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).