4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one

C21H24N2O4 — CID 159171137

IUPAC4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one
SMILESCC1OC(=O)Nc2ccccc21.CCCN1C(=O)OC(C)c2ccccc21
InChIInChI=1S/C12H15NO2.C9H9NO2/c1-3-8-13-11-7-5-4-6-10(11)9(2)15-12(13)14;1-6-7-4-2-3-5-8(7)10-9(11)12-6/h4-7,9H,3,8H2,1-2H3;2-6H,1H3,(H,10,11)
InChIKeyKLRZAZNYPQYPIO-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.42
Rot. Bonds2

About 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one

4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one (PubChem CID 159171137) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one
PubChem CID159171137
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one
SMILESCC1OC(=O)Nc2ccccc21.CCCN1C(=O)OC(C)c2ccccc21
InChIInChI=1S/C12H15NO2.C9H9NO2/c1-3-8-13-11-7-5-4-6-10(11)9(2)15-12(13)14;1-6-7-4-2-3-5-8(7)10-9(11)12-6/h4-7,9H,3,8H2,1-2H3;2-6H,1H3,(H,10,11)
InChIKeyKLRZAZNYPQYPIO-UHFFFAOYSA-N
XLogP5.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one (CID 159171137) is 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one is CC1OC(=O)Nc2ccccc21.CCCN1C(=O)OC(C)c2ccccc21.
What is the InChIKey of 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one?
The InChIKey is KLRZAZNYPQYPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C9H9NO2/c1-3-8-13-11-7-5-4-6-10(11)9(2)15-12(13)14;1-6-7-4-2-3-5-8(7)10-9(11)12-6/h4-7,9H,3,8H2,1-2H3;2-6H,1H3,(H,10,11).
What are the key properties of 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one?
4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one has a molecular weight of 368.43 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-dihydro-3,1-benzoxazin-2-one;4-methyl-1-propyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 159171137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).