N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide

C8H13BrIN3 — CID 130616591

IUPACN'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide
SMILESC/C(N)=N\Cc1cc(Br)cn1C.I
InChIInChI=1S/C8H12BrN3.HI/c1-6(10)11-4-8-3-7(9)5-12(8)2;/h3,5H,4H2,1-2H3,(H2,10,11);1H
InChIKeyQCEFFTOKXYRYBP-UHFFFAOYSA-N
MW358.02 g/mol
LogP2.28
Rot. Bonds2

About N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide

N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide (PubChem CID 130616591) has the molecular formula C8H13BrIN3 and a molecular weight of 358.02 g/mol. Its IUPAC name is N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide
PubChem CID130616591
Molecular FormulaC8H13BrIN3
Molecular Weight358.02 g/mol
Exact Mass356.93
IUPAC NameN'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide
SMILESC/C(N)=N\Cc1cc(Br)cn1C.I
InChIInChI=1S/C8H12BrN3.HI/c1-6(10)11-4-8-3-7(9)5-12(8)2;/h3,5H,4H2,1-2H3,(H2,10,11);1H
InChIKeyQCEFFTOKXYRYBP-UHFFFAOYSA-N
XLogP2.28
TPSA43.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.02
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide?
The IUPAC name of N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide (CID 130616591) is N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide.
What is the SMILES notation for N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide?
The canonical SMILES for N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide is C/C(N)=N\Cc1cc(Br)cn1C.I.
What is the InChIKey of N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide?
The InChIKey is QCEFFTOKXYRYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3.HI/c1-6(10)11-4-8-3-7(9)5-12(8)2;/h3,5H,4H2,1-2H3,(H2,10,11);1H.
What are the key properties of N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide?
N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide has a molecular weight of 358.02 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-1-methylpyrrol-2-yl)methyl]ethanimidamide;hydroiodide is sourced from PubChem (CID 130616591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).