1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine

C21H21N3O3 — CID 126192901

IUPAC1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C21H21N3O3/c1-4-27-21-11-9-19(10-12-21)23-15(2)13-17(16(23)3)14-22-18-5-7-20(8-6-18)24(25)26/h5-14H,4H2,1-3H3/b22-14+
InChIKeyGAGQIPVOOHRUMQ-HYARGMPZSA-N
MW363.42 g/mol
LogP5.15
Rot. Bonds6

About 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine

1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine (PubChem CID 126192901) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
PubChem CID126192901
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C21H21N3O3/c1-4-27-21-11-9-19(10-12-21)23-15(2)13-17(16(23)3)14-22-18-5-7-20(8-6-18)24(25)26/h5-14H,4H2,1-3H3/b22-14+
InChIKeyGAGQIPVOOHRUMQ-HYARGMPZSA-N
XLogP5.15
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-nitrophenyl)methanimine
CID 126193815
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 6301279
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(6-methoxy-3-pyridinyl)methanimine
CID 126193368
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632
2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol
CID 126193394
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-pyridin-3-ylmethanimine
CID 126194521
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 126192881
3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid
CID 126192654
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]methanimine
CID 2321774
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine?
The IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine (CID 126192901) is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine is CCOc1ccc(-n2c(C)cc(/C=N/c3ccc([N+](=O)[O-])cc3)c2C)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine?
The InChIKey is GAGQIPVOOHRUMQ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-4-27-21-11-9-19(10-12-21)23-15(2)13-17(16(23)3)14-22-18-5-7-20(8-6-18)24(25)26/h5-14H,4H2,1-3H3/b22-14+.
What are the key properties of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine?
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine has a molecular weight of 363.42 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine is sourced from PubChem (CID 126192901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).