ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene

C9H19NO — CID 155702888

IUPACethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene
SMILESC1=CC2CCC1O2.CC.CN
InChIInChI=1S/C6H8O.C2H6.CH5N/c1-2-6-4-3-5(1)7-6;2*1-2/h1-2,5-6H,3-4H2;1-2H3;2H2,1H3
InChIKeyPMLYMXLYOBOEJR-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.70
Rot. Bonds

About ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene

ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 155702888) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Nameethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID155702888
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Nameethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene
SMILESC1=CC2CCC1O2.CC.CN
InChIInChI=1S/C6H8O.C2H6.CH5N/c1-2-6-4-3-5(1)7-6;2*1-2/h1-2,5-6H,3-4H2;1-2H3;2H2,1H3
InChIKeyPMLYMXLYOBOEJR-UHFFFAOYSA-N
XLogP1.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohex-2-en-1-yloxypropan-1-amine
CID 58684071
Ethane;7-oxabicyclo[2.2.1]hept-2-ene
CID 144567615
(Z)-2-methyl-3-(5-methyloxolan-2-yl)prop-2-en-1-amine
CID 82838796
(E)-3-(5-methyloxolan-2-yl)prop-2-en-1-amine
CID 82839951
(E)-4-(5-methyloxolan-2-yl)but-3-en-1-amine
CID 82840053
(E)-4-(5-methyloxolan-2-yl)but-3-en-2-amine
CID 103091628

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene (CID 155702888) is ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene is C1=CC2CCC1O2.CC.CN.
What is the InChIKey of ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is PMLYMXLYOBOEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O.C2H6.CH5N/c1-2-6-4-3-5(1)7-6;2*1-2/h1-2,5-6H,3-4H2;1-2H3;2H2,1H3.
What are the key properties of ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene?
ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 157.26 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 155702888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).