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

C12H11BrN4O — CID 10566629

IUPACethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate
SMILESC=CCn1c(Br)c(C#N)c(C#N)c1/N=C/OCC
InChIInChI=1S/C12H11BrN4O/c1-3-5-17-11(13)9(6-14)10(7-15)12(17)16-8-18-4-2/h3,8H,1,4-5H2,2H3/b16-8+
InChIKeyIXTYSDHRBLLLGZ-LZYBPNLTSA-N
MW307.15 g/mol
LogP2.88
Rot. Bonds5

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

ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate (PubChem CID 10566629) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate
PubChem CID10566629
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Nameethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate
SMILESC=CCn1c(Br)c(C#N)c(C#N)c1/N=C/OCC
InChIInChI=1S/C12H11BrN4O/c1-3-5-17-11(13)9(6-14)10(7-15)12(17)16-8-18-4-2/h3,8H,1,4-5H2,2H3/b16-8+
InChIKeyIXTYSDHRBLLLGZ-LZYBPNLTSA-N
XLogP2.88
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.88
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'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylpyrrol-2-yl)methanimidate?
The IUPAC name of ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate (CID 10566629) is ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate.
What is the SMILES notation for ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate?
The canonical SMILES for ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate is C=CCn1c(Br)c(C#N)c(C#N)c1/N=C/OCC.
What is the InChIKey of ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate?
The InChIKey is IXTYSDHRBLLLGZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H11BrN4O/c1-3-5-17-11(13)9(6-14)10(7-15)12(17)16-8-18-4-2/h3,8H,1,4-5H2,2H3/b16-8+.
What are the key properties of ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate?
ethyl (1E)-N-(5-bromo-3,4-dicyano-1-prop-2-enylpyrrol-2-yl)methanimidate has a molecular weight of 307.15 g/mol, XLogP of 2.88, 5 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-prop-2-enylpyrrol-2-yl)methanimidate is sourced from PubChem (CID 10566629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).