6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one

C12H11N3O3 — CID 116832523

IUPAC6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCNc1nc(-c2ccc3c(c2)NC(=O)CO3)co1
InChIInChI=1S/C12H11N3O3/c1-13-12-15-9(5-18-12)7-2-3-10-8(4-7)14-11(16)6-17-10/h2-5H,6H2,1H3,(H,13,15)(H,14,16)
InChIKeyAJQZQESXGCPQFR-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.71
Rot. Bonds2

About 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 116832523) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID116832523
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCNc1nc(-c2ccc3c(c2)NC(=O)CO3)co1
InChIInChI=1S/C12H11N3O3/c1-13-12-15-9(5-18-12)7-2-3-10-8(4-7)14-11(16)6-17-10/h2-5H,6H2,1H3,(H,13,15)(H,14,16)
InChIKeyAJQZQESXGCPQFR-UHFFFAOYSA-N
XLogP1.71
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(methylamino)-1,3-oxazol-4-yl]-1,3-dihydroindol-2-one
CID 116832496
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-(1-benzofuran-5-yl)-4H-1,4-benzoxazin-3-one
CID 11514498
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 116826059
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 7529091
6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 35618455
6-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2455762
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116867442
6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 35618773
6-(7-methylimidazo[1,2-a]pyridin-2-yl)-4H-1,4-benzoxazin-3-one chloride
CID 53350664

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 116832523) is 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one is CNc1nc(-c2ccc3c(c2)NC(=O)CO3)co1.
What is the InChIKey of 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AJQZQESXGCPQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-13-12-15-9(5-18-12)7-2-3-10-8(4-7)14-11(16)6-17-10/h2-5H,6H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 245.24 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116832523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).