6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one

C11H10N4O2 — CID 170485469

IUPAC6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one
SMILES[N-]=[N+]=NCCC=Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H10N4O2/c12-15-13-6-2-1-3-8-4-5-9-10(7-8)17-11(16)14-9/h1,3-5,7H,2,6H2,(H,14,16)
InChIKeyQBRFQHHIISQDSL-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.83
Rot. Bonds4

About 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one

6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one (PubChem CID 170485469) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one
PubChem CID170485469
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one
SMILES[N-]=[N+]=NCCC=Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H10N4O2/c12-15-13-6-2-1-3-8-4-5-9-10(7-8)17-11(16)14-9/h1,3-5,7H,2,6H2,(H,14,16)
InChIKeyQBRFQHHIISQDSL-UHFFFAOYSA-N
XLogP2.83
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2(3H)-Benzoxazolone
CID 6043
5-Methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 322632
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
6-Methyl-1,3-benzoxazole-2-thiol
CID 963501
6-methyl-1,3-benzoxazol-2(3H)-one
CID 322634
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
3-Phenethyl-3H-benzooxazol-2-one
CID 651817
6-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-3H-benzooxazol-2-one
CID 10783792
3-(3-hydroxybenzyl)-6-methylbenzo[d]oxazol-2(3H)-one
CID 52947759
US10226452, Example 9
CID 118513830
3-Benzyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 720432
3-[2-(Piperidin-1-yl)ethyl]-6-propyl-2,3-dihydro-1,3-benzoxazol-2-one, 16
CID 71463514

Frequently Asked Questions

What is the IUPAC name of 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one (CID 170485469) is 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one is [N-]=[N+]=NCCC=Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is QBRFQHHIISQDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c12-15-13-6-2-1-3-8-4-5-9-10(7-8)17-11(16)14-9/h1,3-5,7H,2,6H2,(H,14,16).
What are the key properties of 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one?
6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 230.23 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 170485469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).