2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one

C14H18N2O2 — CID 102819727

IUPAC2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(C[C@H]2CCCN2)C1=O
InChIInChI=1S/C14H18N2O2/c1-10-14(17)16(9-11-5-4-8-15-11)12-6-2-3-7-13(12)18-10/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3/t10?,11-/m1/s1
InChIKeyIGTZWHRLTZWLEM-RRKGBCIJSA-N
MW246.31 g/mol
LogP1.55
Rot. Bonds2

About 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one

2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 102819727) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID102819727
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(C[C@H]2CCCN2)C1=O
InChIInChI=1S/C14H18N2O2/c1-10-14(17)16(9-11-5-4-8-15-11)12-6-2-3-7-13(12)18-10/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3/t10?,11-/m1/s1
InChIKeyIGTZWHRLTZWLEM-RRKGBCIJSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one (CID 102819727) is 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(C[C@H]2CCCN2)C1=O.
What is the InChIKey of 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is IGTZWHRLTZWLEM-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-14(17)16(9-11-5-4-8-15-11)12-6-2-3-7-13(12)18-10/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3/t10?,11-/m1/s1.
What are the key properties of 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one?
2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 246.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 102819727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).