2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one

C16H12N4O3 — CID 56731218

IUPAC2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one
SMILESCC1(c2nc(-c3cccnc3)no2)Oc2ccccc2NC1=O
InChIInChI=1S/C16H12N4O3/c1-16(14(21)18-11-6-2-3-7-12(11)22-16)15-19-13(20-23-15)10-5-4-8-17-9-10/h2-9H,1H3,(H,18,21)
InChIKeyYGCRIAUKQKGRHZ-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.38
Rot. Bonds2

About 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one

2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 56731218) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one
PubChem CID56731218
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one
SMILESCC1(c2nc(-c3cccnc3)no2)Oc2ccccc2NC1=O
InChIInChI=1S/C16H12N4O3/c1-16(14(21)18-11-6-2-3-7-12(11)22-16)15-19-13(20-23-15)10-5-4-8-17-9-10/h2-9H,1H3,(H,18,21)
InChIKeyYGCRIAUKQKGRHZ-UHFFFAOYSA-N
XLogP2.38
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one (CID 56731218) is 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one is CC1(c2nc(-c3cccnc3)no2)Oc2ccccc2NC1=O.
What is the InChIKey of 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is YGCRIAUKQKGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-16(14(21)18-11-6-2-3-7-12(11)22-16)15-19-13(20-23-15)10-5-4-8-17-9-10/h2-9H,1H3,(H,18,21).
What are the key properties of 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one?
2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 308.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 56731218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).