ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate

C22H21N3O4 — CID 94845552

IUPACethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c1
InChIInChI=1S/C22H21N3O4/c1-4-29-22(26)17-7-5-8-19(12-17)23-14-18-11-15(2)24(16(18)3)20-9-6-10-21(13-20)25(27)28/h5-14H,4H2,1-3H3/b23-14+
InChIKeyZPCPQPRXPIKYLZ-OEAKJJBVSA-N
MW391.43 g/mol
LogP4.93
Rot. Bonds6

About ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate

ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate (PubChem CID 94845552) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
PubChem CID94845552
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c1
InChIInChI=1S/C22H21N3O4/c1-4-29-22(26)17-7-5-8-19(12-17)23-14-18-11-15(2)24(16(18)3)20-9-6-10-21(13-20)25(27)28/h5-14H,4H2,1-3H3/b23-14+
InChIKeyZPCPQPRXPIKYLZ-OEAKJJBVSA-N
XLogP4.93
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.93
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-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
CID 94845555
ethyl 3-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23742045
ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23880985
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 25040336
ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126078666
2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
CID 54715391
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 126192901
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632
ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126224032

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate?
The IUPAC name of ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate (CID 94845552) is ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate?
The canonical SMILES for ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate is CCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c1.
What is the InChIKey of ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate?
The InChIKey is ZPCPQPRXPIKYLZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-4-29-22(26)17-7-5-8-19(12-17)23-14-18-11-15(2)24(16(18)3)20-9-6-10-21(13-20)25(27)28/h5-14H,4H2,1-3H3/b23-14+.
What are the key properties of ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate?
ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate is sourced from PubChem (CID 94845552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).