2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate

C20H16N3O3- — CID 6938461

IUPAC2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate
SMILESCc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O3/c1-14-11-15(20(24)19(12-14)23(25)26)13-21-16-7-9-18(10-8-16)22-17-5-3-2-4-6-17/h2-13,22,24H,1H3/p-1/b21-13+
InChIKeyVNKPTHBJNPXGPV-FYJGNVAPSA-M
MW346.37 g/mol
LogP4.47
Rot. Bonds5

About 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate

2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate (PubChem CID 6938461) has the molecular formula C20H16N3O3- and a molecular weight of 346.37 g/mol. Its IUPAC name is 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate.

Molecular Properties

Compound Name2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate
PubChem CID6938461
Molecular FormulaC20H16N3O3-
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate
SMILESCc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O3/c1-14-11-15(20(24)19(12-14)23(25)26)13-21-16-7-9-18(10-8-16)22-17-5-3-2-4-6-17/h2-13,22,24H,1H3/p-1/b21-13+
InChIKeyVNKPTHBJNPXGPV-FYJGNVAPSA-M
XLogP4.47
TPSA90.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate 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

2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate
CID 7067911
4-[(4-nitrophenyl)methylideneamino]-N-phenylaniline
CID 787997
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
N-(3,5-dimethylphenyl)-1-(2-nitrophenyl)methanimine
CID 794546
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate
CID 7774488
tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate
CID 139141318
4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate
CID 6956958
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
2-hydroxy-5-methyl-3-(phenyliminomethyl)benzaldehyde
CID 136741770

Frequently Asked Questions

What is the IUPAC name of 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate?
The IUPAC name of 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate (CID 6938461) is 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate.
What is the SMILES notation for 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate?
The canonical SMILES for 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate is Cc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate?
The InChIKey is VNKPTHBJNPXGPV-FYJGNVAPSA-M. The full InChI is InChI=1S/C20H17N3O3/c1-14-11-15(20(24)19(12-14)23(25)26)13-21-16-7-9-18(10-8-16)22-17-5-3-2-4-6-17/h2-13,22,24H,1H3/p-1/b21-13+.
What are the key properties of 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate?
2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate has a molecular weight of 346.37 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate is sourced from PubChem (CID 6938461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).