3-prop-2-enyl-2H-1,2-benzoxazine

C11H11NO — CID 67120017

IUPAC3-prop-2-enyl-2H-1,2-benzoxazine
SMILESC=CCC1=Cc2ccccc2ON1
InChIInChI=1S/C11H11NO/c1-2-5-10-8-9-6-3-4-7-11(9)13-12-10/h2-4,6-8,12H,1,5H2
InChIKeyGMCDGUSIGWILMD-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.50
Rot. Bonds2

About 3-prop-2-enyl-2H-1,2-benzoxazine

3-prop-2-enyl-2H-1,2-benzoxazine (PubChem CID 67120017) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-prop-2-enyl-2H-1,2-benzoxazine.

Molecular Properties

Compound Name3-prop-2-enyl-2H-1,2-benzoxazine
PubChem CID67120017
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-prop-2-enyl-2H-1,2-benzoxazine
SMILESC=CCC1=Cc2ccccc2ON1
InChIInChI=1S/C11H11NO/c1-2-5-10-8-9-6-3-4-7-11(9)13-12-10/h2-4,6-8,12H,1,5H2
InChIKeyGMCDGUSIGWILMD-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.50
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

Benzoxazines
CID 17845026
7,8-Difluoro-3-methylbenzoxazine
CID 19869898
7,8-Difluorobenz-oxazine
CID 134823990
3-methyl-4H-1,2-benzoxazine
CID 10953664
Benzoxazine hydrochloride
CID 17845025
Dihydrobenzoxazepine
CID 21893792
Aminobenzoxazine
CID 22177461
Methylbenzoxazine
CID 22266726
3-Phenyl-2h-benzoxazine
CID 67469621
Nitrobenzoxazine
CID 68511059
Monobromobenzoxazine
CID 68559991
2-Amino-benzoxazine
CID 68604665

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2H-1,2-benzoxazine?
The IUPAC name of 3-prop-2-enyl-2H-1,2-benzoxazine (CID 67120017) is 3-prop-2-enyl-2H-1,2-benzoxazine.
What is the SMILES notation for 3-prop-2-enyl-2H-1,2-benzoxazine?
The canonical SMILES for 3-prop-2-enyl-2H-1,2-benzoxazine is C=CCC1=Cc2ccccc2ON1.
What is the InChIKey of 3-prop-2-enyl-2H-1,2-benzoxazine?
The InChIKey is GMCDGUSIGWILMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-5-10-8-9-6-3-4-7-11(9)13-12-10/h2-4,6-8,12H,1,5H2.
What are the key properties of 3-prop-2-enyl-2H-1,2-benzoxazine?
3-prop-2-enyl-2H-1,2-benzoxazine has a molecular weight of 173.21 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2H-1,2-benzoxazine is sourced from PubChem (CID 67120017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).