8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid

C17H12N2O5S — CID 71430393

IUPAC8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=N/c2cccc3cccc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C17H12N2O5S/c20-19(21)14-9-7-12(8-10-14)11-18-15-5-1-3-13-4-2-6-16(17(13)15)25(22,23)24/h1-11H,(H,22,23,24)/b18-11+
InChIKeyWGUWEBHCRWESFL-WOJGMQOQSA-N
MW356.36 g/mol
LogP3.75
Rot. Bonds4

About 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid

8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid (PubChem CID 71430393) has the molecular formula C17H12N2O5S and a molecular weight of 356.36 g/mol. Its IUPAC name is 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
PubChem CID71430393
Molecular FormulaC17H12N2O5S
Molecular Weight356.36 g/mol
Exact Mass356.05
IUPAC Name8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=N/c2cccc3cccc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C17H12N2O5S/c20-19(21)14-9-7-12(8-10-14)11-18-15-5-1-3-13-4-2-6-16(17(13)15)25(22,23)24/h1-11H,(H,22,23,24)/b18-11+
InChIKeyWGUWEBHCRWESFL-WOJGMQOQSA-N
XLogP3.75
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.75
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid 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

8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid
CID 71430392
3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
CID 3718556
2-[(4-nitrophenyl)methylideneamino]benzamide
CID 910209
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
N-naphthalen-2-yl-1-(4-nitrophenyl)methanimine
CID 826826
1-(4-nitrophenyl)-N-(3-phenylphenyl)methanimine
CID 102486520
4-nitrobenzenesulfonic acid
CID 160847002
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
CID 932237
N-[(1R)-1-naphthalen-1-ylethyl]-1-(4-nitrophenyl)methanimine
CID 14974267
N-naphthalen-1-yl-1-[4-(naphthalen-1-yliminomethyl)phenyl]methanimine
CID 3811018
1-(4-fluorophenyl)-N-(4-nitrophenyl)methanimine
CID 4290678

Frequently Asked Questions

What is the IUPAC name of 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid (CID 71430393) is 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid is O=[N+]([O-])c1ccc(/C=N/c2cccc3cccc(S(=O)(=O)O)c23)cc1.
What is the InChIKey of 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid?
The InChIKey is WGUWEBHCRWESFL-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H12N2O5S/c20-19(21)14-9-7-12(8-10-14)11-18-15-5-1-3-13-4-2-6-16(17(13)15)25(22,23)24/h1-11H,(H,22,23,24)/b18-11+.
What are the key properties of 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid?
8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid has a molecular weight of 356.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 71430393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).