6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one

C12H14N2O2 — CID 65458515

IUPAC6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one
SMILESNc1ccc2c(c1)oc(=O)n2CC1CCC1
InChIInChI=1S/C12H14N2O2/c13-9-4-5-10-11(6-9)16-12(15)14(10)7-8-2-1-3-8/h4-6,8H,1-3,7,13H2
InChIKeyARBROAFBIHJVHG-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.98
Rot. Bonds2

About 6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one

6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one (PubChem CID 65458515) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one
PubChem CID65458515
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one
SMILESNc1ccc2c(c1)oc(=O)n2CC1CCC1
InChIInChI=1S/C12H14N2O2/c13-9-4-5-10-11(6-9)16-12(15)14(10)7-8-2-1-3-8/h4-6,8H,1-3,7,13H2
InChIKeyARBROAFBIHJVHG-UHFFFAOYSA-N
XLogP1.98
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-3-(cyclobutylmethyl)-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-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one (CID 65458515) is 6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one is Nc1ccc2c(c1)oc(=O)n2CC1CCC1.
What is the InChIKey of 6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is ARBROAFBIHJVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-9-4-5-10-11(6-9)16-12(15)14(10)7-8-2-1-3-8/h4-6,8H,1-3,7,13H2.
What are the key properties of 6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one?
6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 218.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 65458515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).