2-methyloxane-4-carbonitrile

C7H11NO — CID 13197201

IUPAC2-methyloxane-4-carbonitrile
SMILESCC1CC(C#N)CCO1
InChIInChI=1S/C7H11NO/c1-6-4-7(5-8)2-3-9-6/h6-7H,2-4H2,1H3
InChIKeyFXTMJUSPCNZIDP-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.33
Rot. Bonds

About 2-methyloxane-4-carbonitrile

2-methyloxane-4-carbonitrile (PubChem CID 13197201) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-methyloxane-4-carbonitrile.

Molecular Properties

Compound Name2-methyloxane-4-carbonitrile
PubChem CID13197201
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-methyloxane-4-carbonitrile
SMILESCC1CC(C#N)CCO1
InChIInChI=1S/C7H11NO/c1-6-4-7(5-8)2-3-9-6/h6-7H,2-4H2,1H3
InChIKeyFXTMJUSPCNZIDP-UHFFFAOYSA-N
XLogP1.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyloxane-4-carbonitrile?
The IUPAC name of 2-methyloxane-4-carbonitrile (CID 13197201) is 2-methyloxane-4-carbonitrile.
What is the SMILES notation for 2-methyloxane-4-carbonitrile?
The canonical SMILES for 2-methyloxane-4-carbonitrile is CC1CC(C#N)CCO1.
What is the InChIKey of 2-methyloxane-4-carbonitrile?
The InChIKey is FXTMJUSPCNZIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6-4-7(5-8)2-3-9-6/h6-7H,2-4H2,1H3.
What are the key properties of 2-methyloxane-4-carbonitrile?
2-methyloxane-4-carbonitrile has a molecular weight of 125.17 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxane-4-carbonitrile is sourced from PubChem (CID 13197201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).