5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid

C17H12N2O7S — CID 23348288

IUPAC5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc(O)c2cccc(S(=O)(=O)O)c12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O7S/c20-14-8-7-13(16-12(14)5-2-6-15(16)27(24,25)26)18-17(21)10-3-1-4-11(9-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)
InChIKeyMARBWXBEOGKGKH-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.95
Rot. Bonds4

About 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid

5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid (PubChem CID 23348288) has the molecular formula C17H12N2O7S and a molecular weight of 388.36 g/mol. Its IUPAC name is 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
PubChem CID23348288
Molecular FormulaC17H12N2O7S
Molecular Weight388.36 g/mol
Exact Mass388.04
IUPAC Name5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc(O)c2cccc(S(=O)(=O)O)c12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O7S/c20-14-8-7-13(16-12(14)5-2-6-15(16)27(24,25)26)18-17(21)10-3-1-4-11(9-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)
InChIKeyMARBWXBEOGKGKH-UHFFFAOYSA-N
XLogP2.95
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 88780476
1-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348426
7-hydroxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348377
5-hydroxy-8-[(4-methyl-2-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 57169216
4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid
CID 23335912
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
7-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348424
N-(5-fluoro-2-hydroxyphenyl)-3-nitrobenzamide
CID 90714767
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)
CID 163992828
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-3-nitrobenzamide
CID 46549914

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The IUPAC name of 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid (CID 23348288) is 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid is O=C(Nc1ccc(O)c2cccc(S(=O)(=O)O)c12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The InChIKey is MARBWXBEOGKGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O7S/c20-14-8-7-13(16-12(14)5-2-6-15(16)27(24,25)26)18-17(21)10-3-1-4-11(9-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26).
What are the key properties of 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid has a molecular weight of 388.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 23348288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).