(E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine

C19H17N3O3 — CID 89181412

IUPAC(E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine
SMILESCOc1cccc(-c2ccc(C)n2/N=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H17N3O3/c1-14-6-11-19(16-4-3-5-18(12-16)25-2)21(14)20-13-15-7-9-17(10-8-15)22(23)24/h3-13H,1-2H3/b20-13+
InChIKeyOJDNIOMVVJRGPB-DEDYPNTBSA-N
MW335.36 g/mol
LogP4.26
Rot. Bonds5

About (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine

(E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine (PubChem CID 89181412) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine
PubChem CID89181412
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine
SMILESCOc1cccc(-c2ccc(C)n2/N=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H17N3O3/c1-14-6-11-19(16-4-3-5-18(12-16)25-2)21(14)20-13-15-7-9-17(10-8-15)22(23)24/h3-13H,1-2H3/b20-13+
InChIKeyOJDNIOMVVJRGPB-DEDYPNTBSA-N
XLogP4.26
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine (CID 89181412) is (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine is COc1cccc(-c2ccc(C)n2/N=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine?
The InChIKey is OJDNIOMVVJRGPB-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-14-6-11-19(16-4-3-5-18(12-16)25-2)21(14)20-13-15-7-9-17(10-8-15)22(23)24/h3-13H,1-2H3/b20-13+.
What are the key properties of (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine?
(E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine has a molecular weight of 335.36 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-methoxyphenyl)-5-methylpyrrol-1-yl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 89181412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).