7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one

C15H21NO2 — CID 161404840

IUPAC7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)NC(=O)OC2(C(C)C)C(C)C
InChIInChI=1S/C15H21NO2/c1-9(2)15(10(3)4)12-7-6-11(5)8-13(12)16-14(17)18-15/h6-10H,1-5H3,(H,16,17)
InChIKeyBGZYJOLZHYMJDS-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.06
Rot. Bonds2

About 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one

7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one (PubChem CID 161404840) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one
PubChem CID161404840
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)NC(=O)OC2(C(C)C)C(C)C
InChIInChI=1S/C15H21NO2/c1-9(2)15(10(3)4)12-7-6-11(5)8-13(12)16-14(17)18-15/h6-10H,1-5H3,(H,16,17)
InChIKeyBGZYJOLZHYMJDS-UHFFFAOYSA-N
XLogP4.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6,9,9-tetramethyl-10H-acridine
CID 155683472
7-methyl-1,4-dihydro-3,1-benzoxazin-2-one;molecular hydrogen
CID 144928838
4',4'-difluoro-6-methylspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 70960495
6-fluoro-3',6'-dimethylspiro[1H-indole-3,9'-xanthene]-2-one
CID 14616674
(3E,4E)-3,4-di(ethylidene)-3',6'-dimethylspiro[oxolane-5,9'-xanthene]-2-one
CID 142010188
4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one
CID 54404435
2'-amino-6-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 84719127
CID 163589108
CID 163589108
4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one
CID 141197906
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
CID 115095300
2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 70837441

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one (CID 161404840) is 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)NC(=O)OC2(C(C)C)C(C)C.
What is the InChIKey of 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one?
The InChIKey is BGZYJOLZHYMJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-9(2)15(10(3)4)12-7-6-11(5)8-13(12)16-14(17)18-15/h6-10H,1-5H3,(H,16,17).
What are the key properties of 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one?
7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one has a molecular weight of 247.34 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4,4-di(propan-2-yl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 161404840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).