ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate

C10H9BrN4O — CID 10493060

IUPACethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate
SMILESCCO/C=N/c1c(C#N)c(C#N)c(Br)n1C
InChIInChI=1S/C10H9BrN4O/c1-3-16-6-14-10-8(5-13)7(4-12)9(11)15(10)2/h6H,3H2,1-2H3/b14-6+
InChIKeyAUTUFGYTXBHUPW-MKMNVTDBSA-N
MW281.11 g/mol
LogP2.23
Rot. Bonds3

About ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate

ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate (PubChem CID 10493060) has the molecular formula C10H9BrN4O and a molecular weight of 281.11 g/mol. Its IUPAC name is ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate
PubChem CID10493060
Molecular FormulaC10H9BrN4O
Molecular Weight281.11 g/mol
Exact Mass280.00
IUPAC Nameethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate
SMILESCCO/C=N/c1c(C#N)c(C#N)c(Br)n1C
InChIInChI=1S/C10H9BrN4O/c1-3-16-6-14-10-8(5-13)7(4-12)9(11)15(10)2/h6H,3H2,1-2H3/b14-6+
InChIKeyAUTUFGYTXBHUPW-MKMNVTDBSA-N
XLogP2.23
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate?
The IUPAC name of ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate (CID 10493060) is ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate.
What is the SMILES notation for ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate?
The canonical SMILES for ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate is CCO/C=N/c1c(C#N)c(C#N)c(Br)n1C.
What is the InChIKey of ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate?
The InChIKey is AUTUFGYTXBHUPW-MKMNVTDBSA-N. The full InChI is InChI=1S/C10H9BrN4O/c1-3-16-6-14-10-8(5-13)7(4-12)9(11)15(10)2/h6H,3H2,1-2H3/b14-6+.
What are the key properties of ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate?
ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate has a molecular weight of 281.11 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(5-bromo-3,4-dicyano-1-methylpyrrol-2-yl)methanimidate is sourced from PubChem (CID 10493060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).