3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine

C13H15NO — CID 123535144

IUPAC3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine
SMILESC=CCN1COc2cc3c(cc2C1)CC3
InChIInChI=1S/C13H15NO/c1-2-5-14-8-12-6-10-3-4-11(10)7-13(12)15-9-14/h2,6-7H,1,3-5,8-9H2
InChIKeyLBPQKSHFEJDPFT-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.12
Rot. Bonds2

About 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine

3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine (PubChem CID 123535144) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine.

Molecular Properties

Compound Name3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine
PubChem CID123535144
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine
SMILESC=CCN1COc2cc3c(cc2C1)CC3
InChIInChI=1S/C13H15NO/c1-2-5-14-8-12-6-10-3-4-11(10)7-13(12)15-9-14/h2,6-7H,1,3-5,8-9H2
InChIKeyLBPQKSHFEJDPFT-UHFFFAOYSA-N
XLogP2.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.12
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

2-(4,6,7,8-tetrahydro-2H-cyclopenta[g][1,3]benzoxazin-3-yl)acetamide
CID 125473941
(5Z)-6-methylidene-3-prop-2-enyl-5-prop-2-enylidene-1,3-oxazinane
CID 145430746
7-methyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 138537394
2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 15439841
(2-prop-2-enyl-1,3-dihydroisoindol-5-yl)methanamine
CID 82504497
6-chloro-3-ethyl-2,4-dihydro-1,3-benzoxazine
CID 134384301
2-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl prop-2-enoate
CID 139929930
6-ethenyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 132523463
3-prop-2-enyl-1,5,3-dioxazepane
CID 15582181
N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 174176238
4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
CID 171401322
3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate
CID 139929903

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine?
The IUPAC name of 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine (CID 123535144) is 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine.
What is the SMILES notation for 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine?
The canonical SMILES for 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine is C=CCN1COc2cc3c(cc2C1)CC3.
What is the InChIKey of 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine?
The InChIKey is LBPQKSHFEJDPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-5-14-8-12-6-10-3-4-11(10)7-13(12)15-9-14/h2,6-7H,1,3-5,8-9H2.
What are the key properties of 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine?
3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine has a molecular weight of 201.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2,4,6,7-tetrahydrocyclobuta[g][1,3]benzoxazine is sourced from PubChem (CID 123535144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).