7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile

C9H9NO — CID 174987155

IUPAC7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile
SMILESCCC#N.c1cc2ccc1o2
InChIInChI=1S/C6H4O.C3H5N/c1-2-6-4-3-5(1)7-6;1-2-3-4/h1-4H;2H2,1H3
InChIKeyCAQVSKYBTLQNCZ-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.79
Rot. Bonds

About 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile

7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile (PubChem CID 174987155) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile
PubChem CID174987155
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile
SMILESCCC#N.c1cc2ccc1o2
InChIInChI=1S/C6H4O.C3H5N/c1-2-6-4-3-5(1)7-6;1-2-3-4/h1-4H;2H2,1H3
InChIKeyCAQVSKYBTLQNCZ-UHFFFAOYSA-N
XLogP2.79
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-2-furonitrile
CID 642108
ST020790
CID 342600
(1E,4E)-1,5-bis(5-methylfuran-2-yl)penta-1,4-dien-3-one
CID 927799
2-Methyl-1,3-benzoxaphosphole
CID 13125851
2-tert-Butyl-1,3-benzoxaphosphole
CID 12600647
2-Ethyl-1,3-benzoxaphosphole
CID 134907950
2-[5-(Cyanomethyl)-2-furyl]ethanenitrile
CID 1523235
2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan
CID 6367980
2-(5-Methylfuran-2-yl)acetonitrile
CID 11126236
5-Propylpyromuconitrile
CID 12141605
(2e)-3-(5-Methyl-2-furanyl)-2-propenenitrile
CID 13249094
1,4-Phenylene oxide
CID 17962603

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile?
The IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile (CID 174987155) is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile?
The canonical SMILES for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile is CCC#N.c1cc2ccc1o2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile?
The InChIKey is CAQVSKYBTLQNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O.C3H5N/c1-2-6-4-3-5(1)7-6;1-2-3-4/h1-4H;2H2,1H3.
What are the key properties of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile?
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile has a molecular weight of 147.18 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;propanenitrile is sourced from PubChem (CID 174987155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).