ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate

C13H15BrN4O3 — CID 10736891

IUPACethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate
SMILESCCO/C=N/c1c(C#N)c(C#N)c(Br)n1COCCOC
InChIInChI=1S/C13H15BrN4O3/c1-3-20-8-17-13-11(7-16)10(6-15)12(14)18(13)9-21-5-4-19-2/h8H,3-5,9H2,1-2H3/b17-8+
InChIKeyMZQQAIQIAUBSOT-CAOOACKPSA-N
MW355.19 g/mol
LogP2.31
Rot. Bonds8

About ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate

ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate (PubChem CID 10736891) has the molecular formula C13H15BrN4O3 and a molecular weight of 355.19 g/mol. Its IUPAC name is ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate
PubChem CID10736891
Molecular FormulaC13H15BrN4O3
Molecular Weight355.19 g/mol
Exact Mass354.03
IUPAC Nameethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate
SMILESCCO/C=N/c1c(C#N)c(C#N)c(Br)n1COCCOC
InChIInChI=1S/C13H15BrN4O3/c1-3-20-8-17-13-11(7-16)10(6-15)12(14)18(13)9-21-5-4-19-2/h8H,3-5,9H2,1-2H3/b17-8+
InChIKeyMZQQAIQIAUBSOT-CAOOACKPSA-N
XLogP2.31
TPSA92.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile
CID 130154184
Ethyl (5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate
CID 70167995
ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate
CID 142007328
ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate
CID 10493060
ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate
CID 10566629
ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate
CID 10687473
ethyl (1E)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate
CID 11119036

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate (CID 10736891) is ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate is CCO/C=N/c1c(C#N)c(C#N)c(Br)n1COCCOC.
What is the InChIKey of ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate?
The InChIKey is MZQQAIQIAUBSOT-CAOOACKPSA-N. The full InChI is InChI=1S/C13H15BrN4O3/c1-3-20-8-17-13-11(7-16)10(6-15)12(14)18(13)9-21-5-4-19-2/h8H,3-5,9H2,1-2H3/b17-8+.
What are the key properties of ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate?
ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate has a molecular weight of 355.19 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(2-methoxyethoxymethyl)pyrrol-2-yl]methanimidate is sourced from PubChem (CID 10736891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).