4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate

C18H19N3O3 — CID 7666863

IUPAC4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(C[NH+]3CCCC3)cc2)c1
InChIInChI=1S/C18H19N3O3/c22-18-8-7-17(21(23)24)11-15(18)12-19-16-5-3-14(4-6-16)13-20-9-1-2-10-20/h3-8,11-12,22H,1-2,9-10,13H2/b19-12+
InChIKeyWVYLXNCWBNXCEG-XDHOZWIPSA-N
MW325.37 g/mol
LogP1.60
Rot. Bonds5

About 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate

4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate (PubChem CID 7666863) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate
PubChem CID7666863
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(C[NH+]3CCCC3)cc2)c1
InChIInChI=1S/C18H19N3O3/c22-18-8-7-17(21(23)24)11-15(18)12-19-16-5-3-14(4-6-16)13-20-9-1-2-10-20/h3-8,11-12,22H,1-2,9-10,13H2/b19-12+
InChIKeyWVYLXNCWBNXCEG-XDHOZWIPSA-N
XLogP1.60
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
1-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)methanimine
CID 792316
4-[(2-chloro-5-nitrophenyl)methylideneamino]-N,N-dimethylaniline
CID 126104463
2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
CID 7637601
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate?
The IUPAC name of 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate (CID 7666863) is 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate.
What is the SMILES notation for 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate?
The canonical SMILES for 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(C[NH+]3CCCC3)cc2)c1.
What is the InChIKey of 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate?
The InChIKey is WVYLXNCWBNXCEG-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-18-8-7-17(21(23)24)11-15(18)12-19-16-5-3-14(4-6-16)13-20-9-1-2-10-20/h3-8,11-12,22H,1-2,9-10,13H2/b19-12+.
What are the key properties of 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate?
4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate has a molecular weight of 325.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate is sourced from PubChem (CID 7666863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).