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

C12H13BrN4O2 — CID 10687473

IUPACethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate
SMILESCCO/C=N/c1c(C#N)c(C#N)c(Br)n1COCC
InChIInChI=1S/C12H13BrN4O2/c1-3-18-7-16-12-10(6-15)9(5-14)11(13)17(12)8-19-4-2/h7H,3-4,8H2,1-2H3/b16-7+
InChIKeyKOTVGPBCWPKDHK-FRKPEAEDSA-N
MW325.17 g/mol
LogP2.68
Rot. Bonds6

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

ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate (PubChem CID 10687473) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate
PubChem CID10687473
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Nameethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate
SMILESCCO/C=N/c1c(C#N)c(C#N)c(Br)n1COCC
InChIInChI=1S/C12H13BrN4O2/c1-3-18-7-16-12-10(6-15)9(5-14)11(13)17(12)8-19-4-2/h7H,3-4,8H2,1-2H3/b16-7+
InChIKeyKOTVGPBCWPKDHK-FRKPEAEDSA-N
XLogP2.68
TPSA83.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate (CID 10687473) is ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate is CCO/C=N/c1c(C#N)c(C#N)c(Br)n1COCC.
What is the InChIKey of ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate?
The InChIKey is KOTVGPBCWPKDHK-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-3-18-7-16-12-10(6-15)9(5-14)11(13)17(12)8-19-4-2/h7H,3-4,8H2,1-2H3/b16-7+.
What are the key properties of ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate?
ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate has a molecular weight of 325.17 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[5-bromo-3,4-dicyano-1-(ethoxymethyl)pyrrol-2-yl]methanimidate is sourced from PubChem (CID 10687473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).