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

C13H16N2O2 — CID 82231447

IUPAC6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CC3CCCN3)cc2N1
InChIInChI=1S/C13H16N2O2/c16-13-8-17-12-4-3-9(7-11(12)15-13)6-10-2-1-5-14-10/h3-4,7,10,14H,1-2,5-6,8H2,(H,15,16)
InChIKeyNDDLPOVVIMEUMZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.31
Rot. Bonds2

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

6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82231447) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
PubChem CID82231447
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CC3CCCN3)cc2N1
InChIInChI=1S/C13H16N2O2/c16-13-8-17-12-4-3-9(7-11(12)15-13)6-10-2-1-5-14-10/h3-4,7,10,14H,1-2,5-6,8H2,(H,15,16)
InChIKeyNDDLPOVVIMEUMZ-UHFFFAOYSA-N
XLogP1.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339550
2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339524
6-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)-4H-1,4-benzoxazin-3-one
CID 11494132
6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075541
6-(2-morpholin-3-ylethyl)-4H-1,4-benzoxazin-3-one
CID 116928225
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
6-[(cyclopentyloxyamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075747
6-[[(2-hydroxycyclopentyl)methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075647
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759

Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one (CID 82231447) is 6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CC3CCCN3)cc2N1.
What is the InChIKey of 6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is NDDLPOVVIMEUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13-8-17-12-4-3-9(7-11(12)15-13)6-10-2-1-5-14-10/h3-4,7,10,14H,1-2,5-6,8H2,(H,15,16).
What are the key properties of 6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82231447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).