7-butoxy-1,2-benzoxazole

C11H13NO2 — CID 139624373

IUPAC7-butoxy-1,2-benzoxazole
SMILESCCCCOc1cccc2cnoc12
InChIInChI=1S/C11H13NO2/c1-2-3-7-13-10-6-4-5-9-8-12-14-11(9)10/h4-6,8H,2-3,7H2,1H3
InChIKeyGJNBZLGTENPNRC-UHFFFAOYSA-N
MW191.23 g/mol
LogP3.01
Rot. Bonds4

About 7-butoxy-1,2-benzoxazole

7-butoxy-1,2-benzoxazole (PubChem CID 139624373) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 7-butoxy-1,2-benzoxazole.

Molecular Properties

Compound Name7-butoxy-1,2-benzoxazole
PubChem CID139624373
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name7-butoxy-1,2-benzoxazole
SMILESCCCCOc1cccc2cnoc12
InChIInChI=1S/C11H13NO2/c1-2-3-7-13-10-6-4-5-9-8-12-14-11(9)10/h4-6,8H,2-3,7H2,1H3
InChIKeyGJNBZLGTENPNRC-UHFFFAOYSA-N
XLogP3.01
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1,2-benzoxazole?
The IUPAC name of 7-butoxy-1,2-benzoxazole (CID 139624373) is 7-butoxy-1,2-benzoxazole.
What is the SMILES notation for 7-butoxy-1,2-benzoxazole?
The canonical SMILES for 7-butoxy-1,2-benzoxazole is CCCCOc1cccc2cnoc12.
What is the InChIKey of 7-butoxy-1,2-benzoxazole?
The InChIKey is GJNBZLGTENPNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-3-7-13-10-6-4-5-9-8-12-14-11(9)10/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 7-butoxy-1,2-benzoxazole?
7-butoxy-1,2-benzoxazole has a molecular weight of 191.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1,2-benzoxazole is sourced from PubChem (CID 139624373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).