6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one

C12H16N2O3 — CID 113307460

IUPAC6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one
SMILESCC(C)CCOc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C12H16N2O3/c1-7(2)3-4-16-10-6-9-11(5-8(10)13)17-12(15)14-9/h5-7H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyBEXOXRVKKAMJEO-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.13
Rot. Bonds4

About 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one

6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one (PubChem CID 113307460) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one
PubChem CID113307460
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one
SMILESCC(C)CCOc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C12H16N2O3/c1-7(2)3-4-16-10-6-9-11(5-8(10)13)17-12(15)14-9/h5-7H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyBEXOXRVKKAMJEO-UHFFFAOYSA-N
XLogP2.13
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
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 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one (CID 113307460) is 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one is CC(C)CCOc1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one?
The InChIKey is BEXOXRVKKAMJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(2)3-4-16-10-6-9-11(5-8(10)13)17-12(15)14-9/h5-7H,3-4,13H2,1-2H3,(H,14,15).
What are the key properties of 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one?
6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 113307460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).