6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole

C12H12N4O — CID 170485478

IUPAC6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(C=CCCN=[N+]=[N-])cc2o1
InChIInChI=1S/C12H12N4O/c1-9-15-11-6-5-10(8-12(11)17-9)4-2-3-7-14-16-13/h2,4-6,8H,3,7H2,1H3
InChIKeyHBPCGODQEZEQMR-UHFFFAOYSA-N
MW228.25 g/mol
LogP3.85
Rot. Bonds4

About 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole

6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole (PubChem CID 170485478) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole
PubChem CID170485478
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(C=CCCN=[N+]=[N-])cc2o1
InChIInChI=1S/C12H12N4O/c1-9-15-11-6-5-10(8-12(11)17-9)4-2-3-7-14-16-13/h2,4-6,8H,3,7H2,1H3
InChIKeyHBPCGODQEZEQMR-UHFFFAOYSA-N
XLogP3.85
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
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

3-(4-azidobut-1-enyl)-2,6-dimethylpyridine
CID 170484988
ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate
CID 170796348
6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170485469
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
6-(4-azidobut-1-enyl)quinazolin-4-amine
CID 170486033
2-(4-azidobut-1-enyl)-6-methylpyridine
CID 170484756
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952

Frequently Asked Questions

What is the IUPAC name of 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole?
The IUPAC name of 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole (CID 170485478) is 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole?
The canonical SMILES for 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole is Cc1nc2ccc(C=CCCN=[N+]=[N-])cc2o1.
What is the InChIKey of 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole?
The InChIKey is HBPCGODQEZEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-9-15-11-6-5-10(8-12(11)17-9)4-2-3-7-14-16-13/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole?
6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole has a molecular weight of 228.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 170485478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).