ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate

C11H15BrN4O4 — CID 161036699

IUPACethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)CBr.CCOC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C7H8N4O2.C4H7BrO2/c1-2-13-7(12)4-11-5-9-6(3-8)10-11;1-2-7-4(6)3-5/h5H,2,4H2,1H3;2-3H2,1H3
InChIKeyUAIOOMXCZLDHIE-UHFFFAOYSA-N
MW347.17 g/mol
LogP0.66
Rot. Bonds5

About ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate

ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate (PubChem CID 161036699) has the molecular formula C11H15BrN4O4 and a molecular weight of 347.17 g/mol. Its IUPAC name is ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate
PubChem CID161036699
Molecular FormulaC11H15BrN4O4
Molecular Weight347.17 g/mol
Exact Mass346.03
IUPAC Nameethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)CBr.CCOC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C7H8N4O2.C4H7BrO2/c1-2-13-7(12)4-11-5-9-6(3-8)10-11;1-2-7-4(6)3-5/h5H,2,4H2,1H3;2-3H2,1H3
InChIKeyUAIOOMXCZLDHIE-UHFFFAOYSA-N
XLogP0.66
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 47003260
methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2,2-diethyl-3-oxobutanoate
CID 112752300
1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile
CID 106439925
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 62952007
N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 55157356
4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoic acid
CID 77100963
ethyl 2-(tetrazol-1-yl)acetate
CID 14415264
methyl 2-[[2-(3-cyano-1,2,4-triazol-1-yl)acetyl]-methylamino]benzoate
CID 51531290
1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile
CID 63628965
ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate
CID 115546816
ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate
CID 172989928
dimethylsulfanium;ethyl 2-bromoacetate
CID 22119103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate (CID 161036699) is ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate is CCOC(=O)CBr.CCOC(=O)Cn1cnc(C#N)n1.
What is the InChIKey of ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate?
The InChIKey is UAIOOMXCZLDHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2.C4H7BrO2/c1-2-13-7(12)4-11-5-9-6(3-8)10-11;1-2-7-4(6)3-5/h5H,2,4H2,1H3;2-3H2,1H3.
What are the key properties of ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate?
ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate has a molecular weight of 347.17 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromoacetate;ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 161036699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).