2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one

C13H16N2O2 — CID 82279475

IUPAC2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C3CCCN3)cc2NC1=O
InChIInChI=1S/C13H16N2O2/c1-8-13(16)15-11-7-9(4-5-12(11)17-8)10-3-2-6-14-10/h4-5,7-8,10,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyKURWLQIDCBQCCO-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.83
Rot. Bonds1

About 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one

2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one (PubChem CID 82279475) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one
PubChem CID82279475
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C3CCCN3)cc2NC1=O
InChIInChI=1S/C13H16N2O2/c1-8-13(16)15-11-7-9(4-5-12(11)17-8)10-3-2-6-14-10/h4-5,7-8,10,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyKURWLQIDCBQCCO-UHFFFAOYSA-N
XLogP1.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-7-pyrrolidin-2-yl-4H-1,4-benzothiazin-3-one
CID 116994528
2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one
CID 84795362
2-methyl-7-(piperidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 116994900
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530
(2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
CID 66519154
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 169449503
(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 171196163
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 116916888
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62213155

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one (CID 82279475) is 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C3CCCN3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is KURWLQIDCBQCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-13(16)15-11-7-9(4-5-12(11)17-8)10-3-2-6-14-10/h4-5,7-8,10,14H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one?
2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82279475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).