N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine

C22H17IN2 — CID 4559625

IUPACN-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
SMILESCc1cc(/N=C/c2cccn2-c2ccc3ccccc3c2)ccc1I
InChIInChI=1S/C22H17IN2/c1-16-13-19(9-11-22(16)23)24-15-21-7-4-12-25(21)20-10-8-17-5-2-3-6-18(17)14-20/h2-15H,1H3/b24-15+
InChIKeyUVXYEOJOOVZTPC-BUVRLJJBSA-N
MW436.30 g/mol
LogP6.29
Rot. Bonds3

About N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine

N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine (PubChem CID 4559625) has the molecular formula C22H17IN2 and a molecular weight of 436.30 g/mol. Its IUPAC name is N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine.

Molecular Properties

Compound NameN-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
PubChem CID4559625
Molecular FormulaC22H17IN2
Molecular Weight436.30 g/mol
Exact Mass436.04
IUPAC NameN-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
SMILESCc1cc(/N=C/c2cccn2-c2ccc3ccccc3c2)ccc1I
InChIInChI=1S/C22H17IN2/c1-16-13-19(9-11-22(16)23)24-15-21-7-4-12-25(21)20-10-8-17-5-2-3-6-18(17)14-20/h2-15H,1H3/b24-15+
InChIKeyUVXYEOJOOVZTPC-BUVRLJJBSA-N
XLogP6.29
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 56.29
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-naphthalen-2-ylpyrrol-2-yl)methanimine?
The IUPAC name of N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine (CID 4559625) is N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine.
What is the SMILES notation for N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine?
The canonical SMILES for N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine is Cc1cc(/N=C/c2cccn2-c2ccc3ccccc3c2)ccc1I.
What is the InChIKey of N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine?
The InChIKey is UVXYEOJOOVZTPC-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H17IN2/c1-16-13-19(9-11-22(16)23)24-15-21-7-4-12-25(21)20-10-8-17-5-2-3-6-18(17)14-20/h2-15H,1H3/b24-15+.
What are the key properties of N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine?
N-(4-iodo-3-methylphenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine has a molecular weight of 436.30 g/mol, XLogP of 6.29, 3 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-naphthalen-2-ylpyrrol-2-yl)methanimine is sourced from PubChem (CID 4559625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).