6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

C12H12N4O2 — CID 116835207

IUPAC6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)c3ncc[nH]3)ccc21
InChIInChI=1S/C12H12N4O2/c1-16-8-3-2-7(6-9(8)18-12(16)17)10(13)11-14-4-5-15-11/h2-6,10H,13H2,1H3,(H,14,15)
InChIKeyLSWNTOXAKWNIHO-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.90
Rot. Bonds2

About 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116835207) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116835207
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)c3ncc[nH]3)ccc21
InChIInChI=1S/C12H12N4O2/c1-16-8-3-2-7(6-9(8)18-12(16)17)10(13)11-14-4-5-15-11/h2-6,10H,13H2,1H3,(H,14,15)
InChIKeyLSWNTOXAKWNIHO-UHFFFAOYSA-N
XLogP0.90
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[amino-(5-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 114820197
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62275350
6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 103220300
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107950552
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
(4-fluorophenyl)-(1H-imidazol-2-yl)methanamine
CID 67419097
6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
CID 65447465
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one
CID 116830693
6-[amino(morpholin-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116941185

Frequently Asked Questions

What is the IUPAC name of 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 116835207) is 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(N)c3ncc[nH]3)ccc21.
What is the InChIKey of 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LSWNTOXAKWNIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-16-8-3-2-7(6-9(8)18-12(16)17)10(13)11-14-4-5-15-11/h2-6,10H,13H2,1H3,(H,14,15).
What are the key properties of 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 244.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116835207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).