1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine

C20H18N4O4 — CID 94845555

IUPAC1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
SMILESCc1ccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4/c1-13-7-8-17(10-20(13)24(27)28)21-12-16-9-14(2)22(15(16)3)18-5-4-6-19(11-18)23(25)26/h4-12H,1-3H3/b21-12+
InChIKeyOHPGUILDANIYDW-CIAFOILYSA-N
MW378.39 g/mol
LogP4.97
Rot. Bonds5

About 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine

1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine (PubChem CID 94845555) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
PubChem CID94845555
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
SMILESCc1ccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4/c1-13-7-8-17(10-20(13)24(27)28)21-12-16-9-14(2)22(15(16)3)18-5-4-6-19(11-18)23(25)26/h4-12H,1-3H3/b21-12+
InChIKeyOHPGUILDANIYDW-CIAFOILYSA-N
XLogP4.97
TPSA103.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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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Related Compounds

ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 94845552
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
1-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3486460
5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3121528
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 126192901
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1364131
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1344117
(2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126213837
1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
CID 23931862
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137121981
4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol
CID 137080578

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine?
The IUPAC name of 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine (CID 94845555) is 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine.
What is the SMILES notation for 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine?
The canonical SMILES for 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine is Cc1ccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine?
The InChIKey is OHPGUILDANIYDW-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-13-7-8-17(10-20(13)24(27)28)21-12-16-9-14(2)22(15(16)3)18-5-4-6-19(11-18)23(25)26/h4-12H,1-3H3/b21-12+.
What are the key properties of 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine?
1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine has a molecular weight of 378.39 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine is sourced from PubChem (CID 94845555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).