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

C17H12N2O6S — CID 3718556

IUPAC3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C17H12N2O6S/c20-15-9-16(26(23,24)25)13-3-1-2-4-14(13)17(15)18-10-11-5-7-12(8-6-11)19(21)22/h1-10,20H,(H,23,24,25)/b18-10+
InChIKeyWJVNDTDLIUVTPM-VCHYOVAHSA-N
MW372.36 g/mol
LogP3.45
Rot. Bonds4

About 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid

3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid (PubChem CID 3718556) has the molecular formula C17H12N2O6S and a molecular weight of 372.36 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
PubChem CID3718556
Molecular FormulaC17H12N2O6S
Molecular Weight372.36 g/mol
Exact Mass372.04
IUPAC Name3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(/C=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C17H12N2O6S/c20-15-9-16(26(23,24)25)13-3-1-2-4-14(13)17(15)18-10-11-5-7-12(8-6-11)19(21)22/h1-10,20H,(H,23,24,25)/b18-10+
InChIKeyWJVNDTDLIUVTPM-VCHYOVAHSA-N
XLogP3.45
TPSA130.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
CID 71430393
cobalt(3+);1-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-olate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
CID 170841740
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 136855555
3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855701
2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
CID 932237
CID 137216235
CID 137216235
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
2-[2-hydroxy-5-[(4-nitrophenyl)methylideneamino]phenyl]-4-[(4-nitrophenyl)methylideneamino]phenol
CID 71362397
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid (CID 3718556) is 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid is O=[N+]([O-])c1ccc(/C=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)cc1.
What is the InChIKey of 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid?
The InChIKey is WJVNDTDLIUVTPM-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H12N2O6S/c20-15-9-16(26(23,24)25)13-3-1-2-4-14(13)17(15)18-10-11-5-7-12(8-6-11)19(21)22/h1-10,20H,(H,23,24,25)/b18-10+.
What are the key properties of 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid?
3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid has a molecular weight of 372.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 3718556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).