3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine

C11H15NO — CID 138646495

IUPAC3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine
SMILESC=CCN1COC2=C(C=CCC2)C1
InChIInChI=1S/C11H15NO/c1-2-7-12-8-10-5-3-4-6-11(10)13-9-12/h2-3,5H,1,4,6-9H2
InChIKeyAZKWVCRDJKEVTG-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.07
Rot. Bonds2

About 3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine

3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine (PubChem CID 138646495) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine
PubChem CID138646495
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine
SMILESC=CCN1COC2=C(C=CCC2)C1
InChIInChI=1S/C11H15NO/c1-2-7-12-8-10-5-3-4-6-11(10)13-9-12/h2-3,5H,1,4,6-9H2
InChIKeyAZKWVCRDJKEVTG-UHFFFAOYSA-N
XLogP2.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine?
The IUPAC name of 3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine (CID 138646495) is 3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine.
What is the SMILES notation for 3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine?
The canonical SMILES for 3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine is C=CCN1COC2=C(C=CCC2)C1.
What is the InChIKey of 3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine?
The InChIKey is AZKWVCRDJKEVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-7-12-8-10-5-3-4-6-11(10)13-9-12/h2-3,5H,1,4,6-9H2.
What are the key properties of 3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine?
3-prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine has a molecular weight of 177.25 g/mol, XLogP of 2.07, 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-2,4,7,8-tetrahydro-1,3-benzoxazine is sourced from PubChem (CID 138646495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).