ethyl 2-(4-bromophenyl)-2-diazoacetate

C10H9BrN2O2 — CID 53401259

IUPACethyl 2-(4-bromophenyl)-2-diazoacetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN2O2/c1-2-15-10(14)9(13-12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
InChIKeyXWVFDRBGXZRGAE-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.03
Rot. Bonds3

About ethyl 2-(4-bromophenyl)-2-diazoacetate

ethyl 2-(4-bromophenyl)-2-diazoacetate (PubChem CID 53401259) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-diazoacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-diazoacetate
PubChem CID53401259
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Nameethyl 2-(4-bromophenyl)-2-diazoacetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN2O2/c1-2-15-10(14)9(13-12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
InChIKeyXWVFDRBGXZRGAE-UHFFFAOYSA-N
XLogP2.03
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 2-diazo-2-pyridin-3-ylacetate
CID 170961774
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453
methyl 2-(1-diazo-2-ethoxy-2-oxoethyl)benzoate
CID 153308839
[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
ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
CID 176538753
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate
CID 176825376

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-diazoacetate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-diazoacetate (CID 53401259) is ethyl 2-(4-bromophenyl)-2-diazoacetate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-diazoacetate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-diazoacetate is CCOC(=O)C(=[N+]=[N-])c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-diazoacetate?
The InChIKey is XWVFDRBGXZRGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-2-15-10(14)9(13-12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-diazoacetate?
ethyl 2-(4-bromophenyl)-2-diazoacetate has a molecular weight of 269.10 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-diazoacetate is sourced from PubChem (CID 53401259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).