5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one

C12H12N4O2 — CID 116834888

IUPAC5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESNCC(c1ccc2oc(=O)[nH]c2c1)c1ncc[nH]1
InChIInChI=1S/C12H12N4O2/c13-6-8(11-14-3-4-15-11)7-1-2-10-9(5-7)16-12(17)18-10/h1-5,8H,6,13H2,(H,14,15)(H,16,17)
InChIKeyKPAXJZYILYZXHE-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.93
Rot. Bonds3

About 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one

5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116834888) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID116834888
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESNCC(c1ccc2oc(=O)[nH]c2c1)c1ncc[nH]1
InChIInChI=1S/C12H12N4O2/c13-6-8(11-14-3-4-15-11)7-1-2-10-9(5-7)16-12(17)18-10/h1-5,8H,6,13H2,(H,14,15)(H,16,17)
InChIKeyKPAXJZYILYZXHE-UHFFFAOYSA-N
XLogP0.93
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
CID 116835096
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
2-(1H-imidazol-2-yl)-2-naphthalen-2-ylethanamine
CID 116834920
2-(1H-imidazol-2-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 116834796
6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590
5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 116835342
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile
CID 116833505
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one (CID 116834888) is 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one is NCC(c1ccc2oc(=O)[nH]c2c1)c1ncc[nH]1.
What is the InChIKey of 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KPAXJZYILYZXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-6-8(11-14-3-4-15-11)7-1-2-10-9(5-7)16-12(17)18-10/h1-5,8H,6,13H2,(H,14,15)(H,16,17).
What are the key properties of 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one?
5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 244.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116834888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).