N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline

C20H19ClN4O3 — CID 126071250

IUPACN-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
SMILESCOc1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c2C)cc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-13-10-15(12-22-23-16-4-6-17(7-5-16)25(26)27)14(2)24(13)18-8-9-20(28-3)19(21)11-18/h4-12,23H,1-3H3/b22-12-
InChIKeyQMZWWSDQVISFJF-UUYOSTAYSA-N
MW398.85 g/mol
LogP5.11
Rot. Bonds6

About N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline

N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline (PubChem CID 126071250) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
PubChem CID126071250
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC NameN-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
SMILESCOc1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c2C)cc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-13-10-15(12-22-23-16-4-6-17(7-5-16)25(26)27)14(2)24(13)18-8-9-20(28-3)19(21)11-18/h4-12,23H,1-3H3/b22-12-
InChIKeyQMZWWSDQVISFJF-UUYOSTAYSA-N
XLogP5.11
TPSA81.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.11
H-Bond Donors ≤ 51
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

N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3306274
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126002183
2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 126368990
1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine
CID 19060129
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 2837615
3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126061694
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
2-[(2Z)-2-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 126071242
4-chloro-N-[(Z)-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126199866
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
2-chloro-6-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135589325
1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine
CID 133169077

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline (CID 126071250) is N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline is COc1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c2C)cc1Cl.
What is the InChIKey of N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The InChIKey is QMZWWSDQVISFJF-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-13-10-15(12-22-23-16-4-6-17(7-5-16)25(26)27)14(2)24(13)18-8-9-20(28-3)19(21)11-18/h4-12,23H,1-3H3/b22-12-.
What are the key properties of N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline has a molecular weight of 398.85 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 126071250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).