4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid

C16H12N2O9S2 — CID 23465233

IUPAC4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid
SMILESO=[N+]([O-])c1ccc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1
InChIInChI=1S/C16H12N2O9S2/c19-15-8-13(29(25,26)27)6-9-5-12(28(22,23)24)7-14(16(9)15)17-10-1-3-11(4-2-10)18(20)21/h1-8,17,19H,(H,22,23,24)(H,25,26,27)
InChIKeyDRTQSAZPZOYFQN-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.69
Rot. Bonds5

About 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid

4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid (PubChem CID 23465233) has the molecular formula C16H12N2O9S2 and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid
PubChem CID23465233
Molecular FormulaC16H12N2O9S2
Molecular Weight440.41 g/mol
Exact Mass440.00
IUPAC Name4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid
SMILESO=[N+]([O-])c1ccc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1
InChIInChI=1S/C16H12N2O9S2/c19-15-8-13(29(25,26)27)6-9-5-12(28(22,23)24)7-14(16(9)15)17-10-1-3-11(4-2-10)18(20)21/h1-8,17,19H,(H,22,23,24)(H,25,26,27)
InChIKeyDRTQSAZPZOYFQN-UHFFFAOYSA-N
XLogP2.69
TPSA184.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

CID 173449567
CID 173449567
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974
4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363378
9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid
CID 154148192
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
4-nitrobenzenesulfonic acid
CID 160847002
Chromotropic acid sodium salt
CID 88518702
2-(4-nitroanilino)phenol
CID 14224817
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 11048924
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid (CID 23465233) is 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid is O=[N+]([O-])c1ccc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1.
What is the InChIKey of 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid?
The InChIKey is DRTQSAZPZOYFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O9S2/c19-15-8-13(29(25,26)27)6-9-5-12(28(22,23)24)7-14(16(9)15)17-10-1-3-11(4-2-10)18(20)21/h1-8,17,19H,(H,22,23,24)(H,25,26,27).
What are the key properties of 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid?
4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid has a molecular weight of 440.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 23465233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).