methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate

C12H12FN3O2 — CID 170485787

IUPACmethyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C=CCCN=[N+]=[N-])ccc1F
InChIInChI=1S/C12H12FN3O2/c1-18-12(17)10-8-9(5-6-11(10)13)4-2-3-7-15-16-14/h2,4-6,8H,3,7H2,1H3
InChIKeyQQZPIDRABGTFAU-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.33
Rot. Bonds5

About methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate

methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate (PubChem CID 170485787) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
PubChem CID170485787
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Namemethyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C=CCCN=[N+]=[N-])ccc1F
InChIInChI=1S/C12H12FN3O2/c1-18-12(17)10-8-9(5-6-11(10)13)4-2-3-7-15-16-14/h2,4-6,8H,3,7H2,1H3
InChIKeyQQZPIDRABGTFAU-UHFFFAOYSA-N
XLogP3.33
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.33
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

1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221
tert-butyl 4-(4-azidobut-1-enyl)benzoate
CID 170486181
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate
CID 170479152
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
CID 170486274
1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
CID 170485579

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate?
The IUPAC name of methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate (CID 170485787) is methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate?
The canonical SMILES for methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate is COC(=O)c1cc(C=CCCN=[N+]=[N-])ccc1F.
What is the InChIKey of methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate?
The InChIKey is QQZPIDRABGTFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-18-12(17)10-8-9(5-6-11(10)13)4-2-3-7-15-16-14/h2,4-6,8H,3,7H2,1H3.
What are the key properties of methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate?
methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate has a molecular weight of 249.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate is sourced from PubChem (CID 170485787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).