2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one

C14H16N2O3 — CID 116916888

IUPAC2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C3CCNC3)cc2NC1=O
InChIInChI=1S/C14H16N2O3/c1-8-14(18)16-11-6-9(2-3-12(11)19-8)13(17)10-4-5-15-7-10/h2-3,6,8,10,15H,4-5,7H2,1H3,(H,16,18)
InChIKeyLGRBOFAJATXROZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.20
Rot. Bonds2

About 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one

2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 116916888) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID116916888
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C3CCNC3)cc2NC1=O
InChIInChI=1S/C14H16N2O3/c1-8-14(18)16-11-6-9(2-3-12(11)19-8)13(17)10-4-5-15-7-10/h2-3,6,8,10,15H,4-5,7H2,1H3,(H,16,18)
InChIKeyLGRBOFAJATXROZ-UHFFFAOYSA-N
XLogP1.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
2-methyl-6-(2-methyloxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 79759663
2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62213155
6-[1-[(2R)-2-aminopropanoyl]piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 119316472
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide;hydrochloride
CID 119273976
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-[1-(4-fluoro-3,5-dimethylbenzoyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 154806885
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
(2S)-2,4-dimethyl-6-(piperidine-4-carbonyl)-1,4-benzoxazin-3-one
CID 51713867

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one (CID 116916888) is 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)C3CCNC3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is LGRBOFAJATXROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-8-14(18)16-11-6-9(2-3-12(11)19-8)13(17)10-4-5-15-7-10/h2-3,6,8,10,15H,4-5,7H2,1H3,(H,16,18).
What are the key properties of 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 260.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116916888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).