N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine

C13H13IN2 — CID 50853499

IUPACN-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine
SMILESCc1cc(/N=C/c2ccn(C)c2)ccc1I
InChIInChI=1S/C13H13IN2/c1-10-7-12(3-4-13(10)14)15-8-11-5-6-16(2)9-11/h3-9H,1-2H3/b15-8+
InChIKeyZWINDPBHDURQLM-OVCLIPMQSA-N
MW324.17 g/mol
LogP3.69
Rot. Bonds2

About N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine

N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine (PubChem CID 50853499) has the molecular formula C13H13IN2 and a molecular weight of 324.17 g/mol. Its IUPAC name is N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine
PubChem CID50853499
Molecular FormulaC13H13IN2
Molecular Weight324.17 g/mol
Exact Mass324.01
IUPAC NameN-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine
SMILESCc1cc(/N=C/c2ccn(C)c2)ccc1I
InChIInChI=1S/C13H13IN2/c1-10-7-12(3-4-13(10)14)15-8-11-5-6-16(2)9-11/h3-9H,1-2H3/b15-8+
InChIKeyZWINDPBHDURQLM-OVCLIPMQSA-N
XLogP3.69
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine?
The IUPAC name of N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine (CID 50853499) is N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine?
The canonical SMILES for N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine is Cc1cc(/N=C/c2ccn(C)c2)ccc1I.
What is the InChIKey of N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine?
The InChIKey is ZWINDPBHDURQLM-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13IN2/c1-10-7-12(3-4-13(10)14)15-8-11-5-6-16(2)9-11/h3-9H,1-2H3/b15-8+.
What are the key properties of N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine?
N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine has a molecular weight of 324.17 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-3-methylphenyl)-1-(1-methylpyrrol-3-yl)methanimine is sourced from PubChem (CID 50853499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).