5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one

C12H12N4O3 — CID 117038920

IUPAC5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
SMILESCN(Cc1cc(N)no1)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H12N4O3/c1-16(6-8-5-11(13)15-19-8)7-2-3-10-9(4-7)14-12(17)18-10/h2-5H,6H2,1H3,(H2,13,15)(H,14,17)
InChIKeyXRSHFCHOCYIXFG-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.33
Rot. Bonds3

About 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one

5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 117038920) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID117038920
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
SMILESCN(Cc1cc(N)no1)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H12N4O3/c1-16(6-8-5-11(13)15-19-8)7-2-3-10-9(4-7)14-12(17)18-10/h2-5H,6H2,1H3,(H2,13,15)(H,14,17)
InChIKeyXRSHFCHOCYIXFG-UHFFFAOYSA-N
XLogP1.33
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115196445
5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine
CID 117038852
5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115214763
5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115119595
5-[(N-methylanilino)methyl]-1,2-oxazol-3-amine
CID 117038114
ethyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115257335
methyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115232824
methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide
CID 117043254
5-[[methyl-(5-methylfuran-2-yl)amino]methyl]-1,2-oxazol-3-amine
CID 117038935
N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115176328
5-amino-3H-1,3-benzoxazol-2-one
CID 26856
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one (CID 117038920) is 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one is CN(Cc1cc(N)no1)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is XRSHFCHOCYIXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-16(6-8-5-11(13)15-19-8)7-2-3-10-9(4-7)14-12(17)18-10/h2-5H,6H2,1H3,(H2,13,15)(H,14,17).
What are the key properties of 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one?
5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 260.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 117038920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).