6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one

C12H15N3O3 — CID 115425229

IUPAC6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NC1CCOCC1
InChIInChI=1S/C12H15N3O3/c13-8-5-11-10(15-12(16)18-11)6-9(8)14-7-1-3-17-4-2-7/h5-7,14H,1-4,13H2,(H,15,16)
InChIKeyVSNOUQGUMXXANP-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.29
Rot. Bonds2

About 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one

6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 115425229) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one
PubChem CID115425229
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NC1CCOCC1
InChIInChI=1S/C12H15N3O3/c13-8-5-11-10(15-12(16)18-11)6-9(8)14-7-1-3-17-4-2-7/h5-7,14H,1-4,13H2,(H,15,16)
InChIKeyVSNOUQGUMXXANP-UHFFFAOYSA-N
XLogP1.29
TPSA93.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-[(1-propylpiperidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115425364
6-amino-5-[[2-(hydroxymethyl)cyclopentyl]amino]-3H-1,3-benzoxazol-2-one
CID 106359006
6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one
CID 115425376
6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one
CID 115425982
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one
CID 115425546
6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425095
6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425476
6-amino-5-(3-fluoro-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425745
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one
CID 115425570
6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one
CID 106308875

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one (CID 115425229) is 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NC1CCOCC1.
What is the InChIKey of 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is VSNOUQGUMXXANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-8-5-11-10(15-12(16)18-11)6-9(8)14-7-1-3-17-4-2-7/h5-7,14H,1-4,13H2,(H,15,16).
What are the key properties of 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).