5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one

C11H12N2O2 — CID 90953858

IUPAC5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C3CC3)c(N)cc21
InChIInChI=1S/C11H12N2O2/c1-13-9-5-8(12)7(6-2-3-6)4-10(9)15-11(13)14/h4-6H,2-3,12H2,1H3
InChIKeyIRZIXNYNPKJXCG-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.59
Rot. Bonds1

About 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one

5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 90953858) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID90953858
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C3CC3)c(N)cc21
InChIInChI=1S/C11H12N2O2/c1-13-9-5-8(12)7(6-2-3-6)4-10(9)15-11(13)14/h4-6H,2-3,12H2,1H3
InChIKeyIRZIXNYNPKJXCG-UHFFFAOYSA-N
XLogP1.59
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one (CID 90953858) is 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C3CC3)c(N)cc21.
What is the InChIKey of 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is IRZIXNYNPKJXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-13-9-5-8(12)7(6-2-3-6)4-10(9)15-11(13)14/h4-6H,2-3,12H2,1H3.
What are the key properties of 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one?
5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 204.23 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-cyclopropyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 90953858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).