2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one

C13H16N2O2 — CID 168513850

IUPAC2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cccc(N3CCCC3)c2NC1=O
InChIInChI=1S/C13H16N2O2/c1-9-13(16)14-12-10(15-7-2-3-8-15)5-4-6-11(12)17-9/h4-6,9H,2-3,7-8H2,1H3,(H,14,16)
InChIKeyQFVAXCJCNRESMT-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.01
Rot. Bonds1

About 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one

2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one (PubChem CID 168513850) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one
PubChem CID168513850
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cccc(N3CCCC3)c2NC1=O
InChIInChI=1S/C13H16N2O2/c1-9-13(16)14-12-10(15-7-2-3-8-15)5-4-6-11(12)17-9/h4-6,9H,2-3,7-8H2,1H3,(H,14,16)
InChIKeyQFVAXCJCNRESMT-UHFFFAOYSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylic acid
CID 82275003
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CID 114992991
1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-4-yl]pyrrolidine
CID 141305881
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)benzenesulfonamide
CID 110713456
2-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1H-indole
CID 105454725
6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 177369859
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 16764920
6-methyl-1,8-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-trien-9-one
CID 114240010
6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 66716822
(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 124854790

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one (CID 168513850) is 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one is CC1Oc2cccc(N3CCCC3)c2NC1=O.
What is the InChIKey of 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is QFVAXCJCNRESMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-13(16)14-12-10(15-7-2-3-8-15)5-4-6-11(12)17-9/h4-6,9H,2-3,7-8H2,1H3,(H,14,16).
What are the key properties of 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one?
2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pyrrolidin-1-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 168513850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).