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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).