6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one

C9H11N3O2 — CID 116855514

IUPAC6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
SMILESNCC(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H11N3O2/c10-4-6(11)5-1-2-7-8(3-5)14-9(13)12-7/h1-3,6H,4,10-11H2,(H,12,13)
InChIKeyHEWKQQJWSBKNRO-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.08
Rot. Bonds2

About 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one

6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116855514) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
PubChem CID116855514
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
SMILESNCC(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H11N3O2/c10-4-6(11)5-1-2-7-8(3-5)14-9(13)12-7/h1-3,6H,4,10-11H2,(H,12,13)
InChIKeyHEWKQQJWSBKNRO-UHFFFAOYSA-N
XLogP0.08
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one
CID 116934795
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
ethyl 2-[2-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetate
CID 61328772
ethyl 4-amino-2,2-dimethyl-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
CID 65297666
6-[dimethylamino(hydrazinyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116914938
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 82348543
6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
CID 116835096

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one (CID 116855514) is 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one is NCC(N)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is HEWKQQJWSBKNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-4-6(11)5-1-2-7-8(3-5)14-9(13)12-7/h1-3,6H,4,10-11H2,(H,12,13).
What are the key properties of 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one?
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 193.21 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116855514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).