(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one

C12H15NO2 — CID 684178

IUPAC(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one
SMILESCCC[C@]1(C)NC(=O)c2ccccc2O1
InChIInChI=1S/C12H15NO2/c1-3-8-12(2)13-11(14)9-6-4-5-7-10(9)15-12/h4-7H,3,8H2,1-2H3,(H,13,14)/t12-/m1/s1
InChIKeyWKIAUWGQCZGVMH-GFCCVEGCSA-N
MW205.26 g/mol
LogP2.33
Rot. Bonds2

About (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one

(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one (PubChem CID 684178) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one
PubChem CID684178
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one
SMILESCCC[C@]1(C)NC(=O)c2ccccc2O1
InChIInChI=1S/C12H15NO2/c1-3-8-12(2)13-11(14)9-6-4-5-7-10(9)15-12/h4-7H,3,8H2,1-2H3,(H,13,14)/t12-/m1/s1
InChIKeyWKIAUWGQCZGVMH-GFCCVEGCSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dipropyl-1,3-benzodioxin-4-one
CID 176766083
1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 20954795
2,2-dibenzyl-3H-1,3-benzoxazin-4-one
CID 10019468
2-(4-fluorophenyl)-2-methyl-3H-1,3-benzoxazin-4-one
CID 23821936
1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one
CID 6925492
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
1'-ethylspiro[3H-1,3-benzoxazine-2,3'-indole]-2',4-dione
CID 17121937
2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid
CID 134107078
5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 604722
(2R)-1'-pentylspiro[3H-1,3-benzoxazine-2,3'-indole]-2',4-dione
CID 41452929
2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole
CID 90300803
2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one
CID 90912970

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one?
The IUPAC name of (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one (CID 684178) is (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one.
What is the SMILES notation for (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one?
The canonical SMILES for (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one is CCC[C@]1(C)NC(=O)c2ccccc2O1.
What is the InChIKey of (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one?
The InChIKey is WKIAUWGQCZGVMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-8-12(2)13-11(14)9-6-4-5-7-10(9)15-12/h4-7H,3,8H2,1-2H3,(H,13,14)/t12-/m1/s1.
What are the key properties of (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one?
(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one has a molecular weight of 205.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one is sourced from PubChem (CID 684178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).