6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one

C12H11N3O3 — CID 116826203

IUPAC6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CC1=NCCN1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H11N3O3/c16-9(6-11-13-3-4-14-11)7-1-2-8-10(5-7)18-12(17)15-8/h1-2,5H,3-4,6H2,(H,13,14)(H,15,17)
InChIKeyKIONQJUNAKYMLD-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.70
Rot. Bonds3

About 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one

6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116826203) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
PubChem CID116826203
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CC1=NCCN1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H11N3O3/c16-9(6-11-13-3-4-14-11)7-1-2-8-10(5-7)18-12(17)15-8/h1-2,5H,3-4,6H2,(H,13,14)(H,15,17)
InChIKeyKIONQJUNAKYMLD-UHFFFAOYSA-N
XLogP0.70
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
2-(4,5-dihydro-1H-imidazol-2-yl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116826199
2-(4,5-dihydro-1H-imidazol-2-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 116826135
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917019
5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
CID 116826348
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
CID 13038881
3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 82136269
5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116832856
2-oxo-N-pyrimidin-2-yl-3H-1,3-benzoxazole-6-carboxamide
CID 110766430
6-[2-(3-ethoxycyclobutyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 103162397
6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one
CID 103206533

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one (CID 116826203) is 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one is O=C(CC1=NCCN1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KIONQJUNAKYMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-9(6-11-13-3-4-14-11)7-1-2-8-10(5-7)18-12(17)15-8/h1-2,5H,3-4,6H2,(H,13,14)(H,15,17).
What are the key properties of 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one?
6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 245.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116826203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).