3-tert-butyl-2H-1,2-benzoxazine

C12H15NO — CID 138376817

IUPAC3-tert-butyl-2H-1,2-benzoxazine
SMILESCC(C)(C)C1=Cc2ccccc2ON1
InChIInChI=1S/C12H15NO/c1-12(2,3)11-8-9-6-4-5-7-10(9)14-13-11/h4-8,13H,1-3H3
InChIKeyWYLNCRKDJCOFCL-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.97
Rot. Bonds

About 3-tert-butyl-2H-1,2-benzoxazine

3-tert-butyl-2H-1,2-benzoxazine (PubChem CID 138376817) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-tert-butyl-2H-1,2-benzoxazine.

Molecular Properties

Compound Name3-tert-butyl-2H-1,2-benzoxazine
PubChem CID138376817
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-tert-butyl-2H-1,2-benzoxazine
SMILESCC(C)(C)C1=Cc2ccccc2ON1
InChIInChI=1S/C12H15NO/c1-12(2,3)11-8-9-6-4-5-7-10(9)14-13-11/h4-8,13H,1-3H3
InChIKeyWYLNCRKDJCOFCL-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-2H-1,2-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzoxazines
CID 17845026
7,8-Difluoro-3-methylbenzoxazine
CID 19869898
3-methyl-4H-1,2-benzoxazine
CID 10953664
Benzoxazine hydrochloride
CID 17845025
Dihydrobenzoxazepine
CID 21893792
Aminobenzoxazine
CID 22177461
Methylbenzoxazine
CID 22266726
Allyl benzoxazine
CID 67120017
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-tert-butyl-2H-1,2-benzoxazine?
The IUPAC name of 3-tert-butyl-2H-1,2-benzoxazine (CID 138376817) is 3-tert-butyl-2H-1,2-benzoxazine.
What is the SMILES notation for 3-tert-butyl-2H-1,2-benzoxazine?
The canonical SMILES for 3-tert-butyl-2H-1,2-benzoxazine is CC(C)(C)C1=Cc2ccccc2ON1.
What is the InChIKey of 3-tert-butyl-2H-1,2-benzoxazine?
The InChIKey is WYLNCRKDJCOFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,3)11-8-9-6-4-5-7-10(9)14-13-11/h4-8,13H,1-3H3.
What are the key properties of 3-tert-butyl-2H-1,2-benzoxazine?
3-tert-butyl-2H-1,2-benzoxazine has a molecular weight of 189.26 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-1,2-benzoxazine is sourced from PubChem (CID 138376817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).