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

C12H10BrN5O2 — CID 171476626

IUPAC2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate
SMILESC=CC(COC(=O)C(=[N+]=[N-])c1ccc(Br)cc1)N=[N+]=[N-]
InChIInChI=1S/C12H10BrN5O2/c1-2-10(17-18-15)7-20-12(19)11(16-14)8-3-5-9(13)6-4-8/h2-6,10H,1,7H2
InChIKeySSURBFZAWDXDSD-UHFFFAOYSA-N
MW336.15 g/mol
LogP2.88
Rot. Bonds6

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

2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate (PubChem CID 171476626) has the molecular formula C12H10BrN5O2 and a molecular weight of 336.15 g/mol. Its IUPAC name is 2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate.

Molecular Properties

Compound Name2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate
PubChem CID171476626
Molecular FormulaC12H10BrN5O2
Molecular Weight336.15 g/mol
Exact Mass335.00
IUPAC Name2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate
SMILESC=CC(COC(=O)C(=[N+]=[N-])c1ccc(Br)cc1)N=[N+]=[N-]
InChIInChI=1S/C12H10BrN5O2/c1-2-10(17-18-15)7-20-12(19)11(16-14)8-3-5-9(13)6-4-8/h2-6,10H,1,7H2
InChIKeySSURBFZAWDXDSD-UHFFFAOYSA-N
XLogP2.88
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.88
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-azidobut-3-enyl 2-(4-bromophenyl)acetate
CID 171476623
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
[3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate
CID 176825377
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
benzhydryl 2-diazo-2-phenylacetate
CID 102391609
[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate
CID 71950569
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propylcarbamate
CID 141398943
2-(4-bromophenyl)-2-diazo-1-morpholin-4-ylethanone
CID 140783533
ethyl 2-diazo-2-pyridin-3-ylacetate
CID 170961774
(Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal
CID 10869899
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240

Frequently Asked Questions

What is the IUPAC name of 2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate?
The IUPAC name of 2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate (CID 171476626) is 2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate.
What is the SMILES notation for 2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate?
The canonical SMILES for 2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate is C=CC(COC(=O)C(=[N+]=[N-])c1ccc(Br)cc1)N=[N+]=[N-].
What is the InChIKey of 2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate?
The InChIKey is SSURBFZAWDXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2/c1-2-10(17-18-15)7-20-12(19)11(16-14)8-3-5-9(13)6-4-8/h2-6,10H,1,7H2.
What are the key properties of 2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate?
2-azidobut-3-enyl 2-(4-bromophenyl)-2-diazoacetate has a molecular weight of 336.15 g/mol, XLogP of 2.88, 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)-2-diazoacetate is sourced from PubChem (CID 171476626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).