1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile

C8H7BrN4O — CID 3006671

IUPAC1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(COCCBr)c1C#N
InChIInChI=1S/C8H7BrN4O/c9-1-2-14-6-13-5-12-7(3-10)8(13)4-11/h5H,1-2,6H2
InChIKeyWQRLQJFPHVYCJS-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.00
Rot. Bonds4

About 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile

1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile (PubChem CID 3006671) has the molecular formula C8H7BrN4O and a molecular weight of 255.07 g/mol. Its IUPAC name is 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile
PubChem CID3006671
Molecular FormulaC8H7BrN4O
Molecular Weight255.07 g/mol
Exact Mass253.98
IUPAC Name1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(COCCBr)c1C#N
InChIInChI=1S/C8H7BrN4O/c9-1-2-14-6-13-5-12-7(3-10)8(13)4-11/h5H,1-2,6H2
InChIKeyWQRLQJFPHVYCJS-UHFFFAOYSA-N
XLogP1.00
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-Dicyanoimidazol-1-yl)methoxy]ethyl acetate
CID 3006672
1-(2-Hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile
CID 3006677
1-(2-Cyanoethyl)-4,5-dicyanoimidazole
CID 112568362
1-Methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile
CID 102461503
1-(2,2,2-Trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile
CID 106706245
1-(2-Bromo-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile
CID 112595053
1-[2-(Trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile
CID 112595595
1-[3-(2,2,2-Trifluoroethoxy)propyl]imidazole-4,5-dicarbonitrile
CID 112595632
1-Methyl-2-methoxy-4,5-imidazoledicarbonitrile
CID 14416588
2-bromo-4,5-dicyano-1-(2-trimethylsilylethoxymethyl)-1H-imidazole
CID 19778352
1-(5-Bromopentyl)imidazole-4,5-dicarbonitrile
CID 112595045
1-(4-Bromobutyl)imidazole-4,5-dicarbonitrile
CID 112595065

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile (CID 3006671) is 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(COCCBr)c1C#N.
What is the InChIKey of 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is WQRLQJFPHVYCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O/c9-1-2-14-6-13-5-12-7(3-10)8(13)4-11/h5H,1-2,6H2.
What are the key properties of 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile?
1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 255.07 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 3006671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).