4-azido-2-butyl-1,3-benzoxazole

C11H12N4O — CID 169325793

IUPAC4-azido-2-butyl-1,3-benzoxazole
SMILESCCCCc1nc2c(N=[N+]=[N-])cccc2o1
InChIInChI=1S/C11H12N4O/c1-2-3-7-10-13-11-8(14-15-12)5-4-6-9(11)16-10/h4-6H,2-3,7H2,1H3
InChIKeyAGHGYVQMSVGJQQ-UHFFFAOYSA-N
MW216.24 g/mol
LogP4.11
Rot. Bonds4

About 4-azido-2-butyl-1,3-benzoxazole

4-azido-2-butyl-1,3-benzoxazole (PubChem CID 169325793) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-azido-2-butyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-azido-2-butyl-1,3-benzoxazole
PubChem CID169325793
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name4-azido-2-butyl-1,3-benzoxazole
SMILESCCCCc1nc2c(N=[N+]=[N-])cccc2o1
InChIInChI=1S/C11H12N4O/c1-2-3-7-10-13-11-8(14-15-12)5-4-6-9(11)16-10/h4-6H,2-3,7H2,1H3
InChIKeyAGHGYVQMSVGJQQ-UHFFFAOYSA-N
XLogP4.11
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-2-butyl-1,3-benzoxazole?
The IUPAC name of 4-azido-2-butyl-1,3-benzoxazole (CID 169325793) is 4-azido-2-butyl-1,3-benzoxazole.
What is the SMILES notation for 4-azido-2-butyl-1,3-benzoxazole?
The canonical SMILES for 4-azido-2-butyl-1,3-benzoxazole is CCCCc1nc2c(N=[N+]=[N-])cccc2o1.
What is the InChIKey of 4-azido-2-butyl-1,3-benzoxazole?
The InChIKey is AGHGYVQMSVGJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-2-3-7-10-13-11-8(14-15-12)5-4-6-9(11)16-10/h4-6H,2-3,7H2,1H3.
What are the key properties of 4-azido-2-butyl-1,3-benzoxazole?
4-azido-2-butyl-1,3-benzoxazole has a molecular weight of 216.24 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-butyl-1,3-benzoxazole is sourced from PubChem (CID 169325793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).