2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one

C15H20N2O2 — CID 82339550

IUPAC2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(CC3CCCN3)cc2NC1=O
InChIInChI=1S/C15H20N2O2/c1-15(2)14(18)17-12-9-10(5-6-13(12)19-15)8-11-4-3-7-16-11/h5-6,9,11,16H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyJVEICHYANNXFLX-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.09
Rot. Bonds2

About 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one

2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82339550) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
PubChem CID82339550
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(CC3CCCN3)cc2NC1=O
InChIInChI=1S/C15H20N2O2/c1-15(2)14(18)17-12-9-10(5-6-13(12)19-15)8-11-4-3-7-16-11/h5-6,9,11,16H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyJVEICHYANNXFLX-UHFFFAOYSA-N
XLogP2.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82231447
2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339524
2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid
CID 117341832
6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 117370522
2-methyl-7-(piperidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 116994900
6-(3-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 117342293
2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117490561
2,4-dimethyl-6-(piperidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339601
2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339889
6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole
CID 84776812
3-methyl-5-(piperidin-2-ylmethyl)-1,3-dihydroindol-2-one
CID 117363131
2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339954

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one (CID 82339550) is 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(CC3CCCN3)cc2NC1=O.
What is the InChIKey of 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is JVEICHYANNXFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2)14(18)17-12-9-10(5-6-13(12)19-15)8-11-4-3-7-16-11/h5-6,9,11,16H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 260.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).