2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one

C13H16N2O2 — CID 84795362

IUPAC2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(C3CCNC3)ccc2NC1=O
InChIInChI=1S/C13H16N2O2/c1-8-13(16)15-11-3-2-9(6-12(11)17-8)10-4-5-14-7-10/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyGMJZHRHGGDYTML-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.48
Rot. Bonds1

About 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one

2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one (PubChem CID 84795362) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one
PubChem CID84795362
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(C3CCNC3)ccc2NC1=O
InChIInChI=1S/C13H16N2O2/c1-8-13(16)15-11-3-2-9(6-12(11)17-8)10-4-5-14-7-10/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyGMJZHRHGGDYTML-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one
CID 82279475
2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 116916888
2-methyl-7-(piperidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 116994900
2-methyl-6-(1-methyl-2-oxoimidazolidin-4-yl)-4H-1,4-benzoxazin-3-one
CID 116980876
3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine
CID 117365379
(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 124854790
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide;hydrochloride
CID 119273976
(3R)-3-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidine
CID 96748686
6-[(cyclobutylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498131
2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355440
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile
CID 84784648
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one (CID 84795362) is 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one is CC1Oc2cc(C3CCNC3)ccc2NC1=O.
What is the InChIKey of 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is GMJZHRHGGDYTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-13(16)15-11-3-2-9(6-12(11)17-8)10-4-5-14-7-10/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one?
2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-pyrrolidin-3-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 84795362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).