2-azidobut-3-enyl 2-(4-bromophenyl)acetate

C12H12BrN3O2 — CID 171476623

IUPAC2-azidobut-3-enyl 2-(4-bromophenyl)acetate
SMILESC=CC(COC(=O)Cc1ccc(Br)cc1)N=[N+]=[N-]
InChIInChI=1S/C12H12BrN3O2/c1-2-11(15-16-14)8-18-12(17)7-9-3-5-10(13)6-4-9/h2-6,11H,1,7-8H2
InChIKeyWPTPCSQQUAABRT-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.40
Rot. Bonds6

About 2-azidobut-3-enyl 2-(4-bromophenyl)acetate

2-azidobut-3-enyl 2-(4-bromophenyl)acetate (PubChem CID 171476623) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-azidobut-3-enyl 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name2-azidobut-3-enyl 2-(4-bromophenyl)acetate
PubChem CID171476623
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-azidobut-3-enyl 2-(4-bromophenyl)acetate
SMILESC=CC(COC(=O)Cc1ccc(Br)cc1)N=[N+]=[N-]
InChIInChI=1S/C12H12BrN3O2/c1-2-11(15-16-14)8-18-12(17)7-9-3-5-10(13)6-4-9/h2-6,11H,1,7-8H2
InChIKeyWPTPCSQQUAABRT-UHFFFAOYSA-N
XLogP3.40
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.40
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate
CID 171476626
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 7825794
ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate
CID 10805112
[2-amino-3-(4-bromophenyl)propyl] propanoate
CID 151801688
[(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate
CID 10500287
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 55316083
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020
(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanamide
CID 149334203
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
prop-2-enyl 2-(4-iodophenyl)acetate
CID 175438229
2-methylpropyl 2-(4-aminophenyl)acetate
CID 20504770

Frequently Asked Questions

What is the IUPAC name of 2-azidobut-3-enyl 2-(4-bromophenyl)acetate?
The IUPAC name of 2-azidobut-3-enyl 2-(4-bromophenyl)acetate (CID 171476623) is 2-azidobut-3-enyl 2-(4-bromophenyl)acetate.
What is the SMILES notation for 2-azidobut-3-enyl 2-(4-bromophenyl)acetate?
The canonical SMILES for 2-azidobut-3-enyl 2-(4-bromophenyl)acetate is C=CC(COC(=O)Cc1ccc(Br)cc1)N=[N+]=[N-].
What is the InChIKey of 2-azidobut-3-enyl 2-(4-bromophenyl)acetate?
The InChIKey is WPTPCSQQUAABRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-2-11(15-16-14)8-18-12(17)7-9-3-5-10(13)6-4-9/h2-6,11H,1,7-8H2.
What are the key properties of 2-azidobut-3-enyl 2-(4-bromophenyl)acetate?
2-azidobut-3-enyl 2-(4-bromophenyl)acetate has a molecular weight of 310.15 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidobut-3-enyl 2-(4-bromophenyl)acetate is sourced from PubChem (CID 171476623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).