ethyl N-(4-bromophenyl)methanimidate

C9H10BrNO — CID 599497

IUPACethyl N-(4-bromophenyl)methanimidate
SMILESCCO/C=N/c1ccc(Br)cc1
InChIInChI=1S/C9H10BrNO/c1-2-12-7-11-9-5-3-8(10)4-6-9/h3-7H,2H2,1H3/b11-7+
InChIKeyMKCJPQBPEYJMBG-YRNVUSSQSA-N
MW228.09 g/mol
LogP3.15
Rot. Bonds3

About ethyl N-(4-bromophenyl)methanimidate

ethyl N-(4-bromophenyl)methanimidate (PubChem CID 599497) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is ethyl N-(4-bromophenyl)methanimidate.

Molecular Properties

Compound Nameethyl N-(4-bromophenyl)methanimidate
PubChem CID599497
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Nameethyl N-(4-bromophenyl)methanimidate
SMILESCCO/C=N/c1ccc(Br)cc1
InChIInChI=1S/C9H10BrNO/c1-2-12-7-11-9-5-3-8(10)4-6-9/h3-7H,2H2,1H3/b11-7+
InChIKeyMKCJPQBPEYJMBG-YRNVUSSQSA-N
XLogP3.15
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-(4-bromophenyl)methanimidate?
The IUPAC name of ethyl N-(4-bromophenyl)methanimidate (CID 599497) is ethyl N-(4-bromophenyl)methanimidate.
What is the SMILES notation for ethyl N-(4-bromophenyl)methanimidate?
The canonical SMILES for ethyl N-(4-bromophenyl)methanimidate is CCO/C=N/c1ccc(Br)cc1.
What is the InChIKey of ethyl N-(4-bromophenyl)methanimidate?
The InChIKey is MKCJPQBPEYJMBG-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-2-12-7-11-9-5-3-8(10)4-6-9/h3-7H,2H2,1H3/b11-7+.
What are the key properties of ethyl N-(4-bromophenyl)methanimidate?
ethyl N-(4-bromophenyl)methanimidate has a molecular weight of 228.09 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-bromophenyl)methanimidate is sourced from PubChem (CID 599497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).