3-(4-methyloxan-4-yl)prop-2-enenitrile

C9H13NO — CID 145219646

IUPAC3-(4-methyloxan-4-yl)prop-2-enenitrile
SMILESCC1(C=CC#N)CCOCC1
InChIInChI=1S/C9H13NO/c1-9(3-2-6-10)4-7-11-8-5-9/h2-3H,4-5,7-8H2,1H3
InChIKeyGRQUBHXXADWEHO-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.88
Rot. Bonds1

About 3-(4-methyloxan-4-yl)prop-2-enenitrile

3-(4-methyloxan-4-yl)prop-2-enenitrile (PubChem CID 145219646) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-(4-methyloxan-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methyloxan-4-yl)prop-2-enenitrile
PubChem CID145219646
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-(4-methyloxan-4-yl)prop-2-enenitrile
SMILESCC1(C=CC#N)CCOCC1
InChIInChI=1S/C9H13NO/c1-9(3-2-6-10)4-7-11-8-5-9/h2-3H,4-5,7-8H2,1H3
InChIKeyGRQUBHXXADWEHO-UHFFFAOYSA-N
XLogP1.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyloxan-4-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-methyloxan-4-yl)prop-2-enenitrile (CID 145219646) is 3-(4-methyloxan-4-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methyloxan-4-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methyloxan-4-yl)prop-2-enenitrile is CC1(C=CC#N)CCOCC1.
What is the InChIKey of 3-(4-methyloxan-4-yl)prop-2-enenitrile?
The InChIKey is GRQUBHXXADWEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-9(3-2-6-10)4-7-11-8-5-9/h2-3H,4-5,7-8H2,1H3.
What are the key properties of 3-(4-methyloxan-4-yl)prop-2-enenitrile?
3-(4-methyloxan-4-yl)prop-2-enenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyloxan-4-yl)prop-2-enenitrile is sourced from PubChem (CID 145219646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).