3-prop-2-enyloxazepine

C8H9NO — CID 174604142

IUPAC3-prop-2-enyloxazepine
SMILESC=CCC1=NOC=CC=C1
InChIInChI=1S/C8H9NO/c1-2-5-8-6-3-4-7-10-9-8/h2-4,6-7H,1,5H2
InChIKeyLJQYTVNFKPVEMN-UHFFFAOYSA-N
MW135.17 g/mol
LogP2.02
Rot. Bonds2

About 3-prop-2-enyloxazepine

3-prop-2-enyloxazepine (PubChem CID 174604142) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-prop-2-enyloxazepine.

Molecular Properties

Compound Name3-prop-2-enyloxazepine
PubChem CID174604142
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name3-prop-2-enyloxazepine
SMILESC=CCC1=NOC=CC=C1
InChIInChI=1S/C8H9NO/c1-2-5-8-6-3-4-7-10-9-8/h2-4,6-7H,1,5H2
InChIKeyLJQYTVNFKPVEMN-UHFFFAOYSA-N
XLogP2.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dibenzoxazepine
CID 3080684
N-methoxycyclohepta-3,5-dien-1-imine
CID 10011957
N-ethoxycyclohexa-2,4-dien-1-imine
CID 53763905
3-Pentyloxazepine
CID 67439688
2,1-Benzoxazepine
CID 86223317
5-Oxidobenzo[d][2,1]benzoxazepin-5-ium
CID 88412993
(E)-1-cyclohexa-1,5-dien-1-yl-N-ethoxyethanimine;ethane
CID 141889394
ethane;(3E)-3-ethenyl-N-(2-methylprop-2-enoxy)hexa-3,5-dien-2-imine
CID 141954126
3-Methyloxazepine
CID 149190958
3,4-Dimethyloxazepine
CID 150339026
2-(Oxazepin-3-yl)ethanol
CID 151835304
5-Methyl-2,1-benzoxazepine
CID 170190232

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyloxazepine?
The IUPAC name of 3-prop-2-enyloxazepine (CID 174604142) is 3-prop-2-enyloxazepine.
What is the SMILES notation for 3-prop-2-enyloxazepine?
The canonical SMILES for 3-prop-2-enyloxazepine is C=CCC1=NOC=CC=C1.
What is the InChIKey of 3-prop-2-enyloxazepine?
The InChIKey is LJQYTVNFKPVEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-2-5-8-6-3-4-7-10-9-8/h2-4,6-7H,1,5H2.
What are the key properties of 3-prop-2-enyloxazepine?
3-prop-2-enyloxazepine has a molecular weight of 135.17 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyloxazepine is sourced from PubChem (CID 174604142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).