N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine

C18H13ClN2O2 — CID 839684

IUPACN-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine
SMILESClc1ccc(-n2cccc2/C=N/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H13ClN2O2/c19-13-3-6-15(7-4-13)21-9-1-2-16(21)11-20-14-5-8-17-18(10-14)23-12-22-17/h1-11H,12H2/b20-11+
InChIKeyMPCNOAWOMLWLAQ-RGVLZGJSSA-N
MW324.77 g/mol
LogP4.61
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine

N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine (PubChem CID 839684) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine
PubChem CID839684
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine
SMILESClc1ccc(-n2cccc2/C=N/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H13ClN2O2/c19-13-3-6-15(7-4-13)21-9-1-2-16(21)11-20-14-5-8-17-18(10-14)23-12-22-17/h1-11H,12H2/b20-11+
InChIKeyMPCNOAWOMLWLAQ-RGVLZGJSSA-N
XLogP4.61
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine (CID 839684) is N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine is Clc1ccc(-n2cccc2/C=N/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine?
The InChIKey is MPCNOAWOMLWLAQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-13-3-6-15(7-4-13)21-9-1-2-16(21)11-20-14-5-8-17-18(10-14)23-12-22-17/h1-11H,12H2/b20-11+.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine?
N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine has a molecular weight of 324.77 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[1-(4-chlorophenyl)pyrrol-2-yl]methanimine is sourced from PubChem (CID 839684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).