ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate

C9H7BrN4O — CID 142007328

IUPACethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate
SMILESCCO/C=N\c1[nH]c(Br)c(C#N)c1C#N
InChIInChI=1S/C9H7BrN4O/c1-2-15-5-13-9-7(4-12)6(3-11)8(10)14-9/h5,14H,2H2,1H3/b13-5-
InChIKeyYRRNWMJTNLYXEZ-ACAGNQJTSA-N
MW267.09 g/mol
LogP2.22
Rot. Bonds3

About ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate

ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate (PubChem CID 142007328) has the molecular formula C9H7BrN4O and a molecular weight of 267.09 g/mol. Its IUPAC name is ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate
PubChem CID142007328
Molecular FormulaC9H7BrN4O
Molecular Weight267.09 g/mol
Exact Mass265.98
IUPAC Nameethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate
SMILESCCO/C=N\c1[nH]c(Br)c(C#N)c1C#N
InChIInChI=1S/C9H7BrN4O/c1-2-15-5-13-9-7(4-12)6(3-11)8(10)14-9/h5,14H,2H2,1H3/b13-5-
InChIKeyYRRNWMJTNLYXEZ-ACAGNQJTSA-N
XLogP2.22
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate?
The IUPAC name of ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate (CID 142007328) is ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate.
What is the SMILES notation for ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate?
The canonical SMILES for ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate is CCO/C=N\c1[nH]c(Br)c(C#N)c1C#N.
What is the InChIKey of ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate?
The InChIKey is YRRNWMJTNLYXEZ-ACAGNQJTSA-N. The full InChI is InChI=1S/C9H7BrN4O/c1-2-15-5-13-9-7(4-12)6(3-11)8(10)14-9/h5,14H,2H2,1H3/b13-5-.
What are the key properties of ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate?
ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate has a molecular weight of 267.09 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-(5-bromo-3,4-dicyano-1H-pyrrol-2-yl)methanimidate is sourced from PubChem (CID 142007328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).