N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline

C21H21N5O5 — CID 6301279

IUPACN-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESCCOc1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C21H21N5O5/c1-4-31-19-8-5-17(6-9-19)24-14(2)11-16(15(24)3)13-22-23-20-10-7-18(25(27)28)12-21(20)26(29)30/h5-13,23H,4H2,1-3H3/b22-13-
InChIKeyMRRIFFWPSOWTMS-XKZIYDEJSA-N
MW423.43 g/mol
LogP4.76
Rot. Bonds8

About N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline

N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 6301279) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID6301279
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC NameN-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESCCOc1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C21H21N5O5/c1-4-31-19-8-5-17(6-9-19)24-14(2)11-16(15(24)3)13-22-23-20-10-7-18(25(27)28)12-21(20)26(29)30/h5-13,23H,4H2,1-3H3/b22-13-
InChIKeyMRRIFFWPSOWTMS-XKZIYDEJSA-N
XLogP4.76
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 126192901
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126071232
N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074798
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine
CID 126193815
N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 3973040
N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126096443
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135821570
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995
ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126078666
N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126002192

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline (CID 6301279) is N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline is CCOc1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is MRRIFFWPSOWTMS-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-4-31-19-8-5-17(6-9-19)24-14(2)11-16(15(24)3)13-22-23-20-10-7-18(25(27)28)12-21(20)26(29)30/h5-13,23H,4H2,1-3H3/b22-13-.
What are the key properties of N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 423.43 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 6301279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).