7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine

C12H17NO2 — CID 70458047

IUPAC7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine
SMILESC=CCN1CCOC2=CC(OC)=CCC21
InChIInChI=1S/C12H17NO2/c1-3-6-13-7-8-15-12-9-10(14-2)4-5-11(12)13/h3-4,9,11H,1,5-8H2,2H3
InChIKeyOXKWAQPTLYAONO-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.69
Rot. Bonds3

About 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine

7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine (PubChem CID 70458047) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine
PubChem CID70458047
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine
SMILESC=CCN1CCOC2=CC(OC)=CCC21
InChIInChI=1S/C12H17NO2/c1-3-6-13-7-8-15-12-9-10(14-2)4-5-11(12)13/h3-4,9,11H,1,5-8H2,2H3
InChIKeyOXKWAQPTLYAONO-UHFFFAOYSA-N
XLogP1.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine?
The IUPAC name of 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine (CID 70458047) is 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine.
What is the SMILES notation for 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine?
The canonical SMILES for 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine is C=CCN1CCOC2=CC(OC)=CCC21.
What is the InChIKey of 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine?
The InChIKey is OXKWAQPTLYAONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-6-13-7-8-15-12-9-10(14-2)4-5-11(12)13/h3-4,9,11H,1,5-8H2,2H3.
What are the key properties of 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine?
7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine has a molecular weight of 207.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-prop-2-enyl-2,3,4a,5-tetrahydro-1,4-benzoxazine is sourced from PubChem (CID 70458047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).