9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid

C24H17N3O7S — CID 10186636

IUPAC9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid
SMILESCOc1cc(-c2cccc([N+](=O)[O-])c2)ccc1-c1nc2c(cc(S(=O)(=O)O)c3cccc(O)c32)[nH]1
InChIInChI=1S/C24H17N3O7S/c1-34-20-11-14(13-4-2-5-15(10-13)27(29)30)8-9-16(20)24-25-18-12-21(35(31,32)33)17-6-3-7-19(28)22(17)23(18)26-24/h2-12,28H,1H3,(H,25,26)(H,31,32,33)
InChIKeyHXTSWUNPESFVJL-UHFFFAOYSA-N
MW491.48 g/mol
LogP4.92
Rot. Bonds5

About 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid

9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid (PubChem CID 10186636) has the molecular formula C24H17N3O7S and a molecular weight of 491.48 g/mol. Its IUPAC name is 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid
PubChem CID10186636
Molecular FormulaC24H17N3O7S
Molecular Weight491.48 g/mol
Exact Mass491.08
IUPAC Name9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid
SMILESCOc1cc(-c2cccc([N+](=O)[O-])c2)ccc1-c1nc2c(cc(S(=O)(=O)O)c3cccc(O)c32)[nH]1
InChIInChI=1S/C24H17N3O7S/c1-34-20-11-14(13-4-2-5-15(10-13)27(29)30)8-9-16(20)24-25-18-12-21(35(31,32)33)17-6-3-7-19(28)22(17)23(18)26-24/h2-12,28H,1H3,(H,25,26)(H,31,32,33)
InChIKeyHXTSWUNPESFVJL-UHFFFAOYSA-N
XLogP4.92
TPSA155.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid?
The IUPAC name of 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid (CID 10186636) is 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid.
What is the SMILES notation for 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid?
The canonical SMILES for 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid is COc1cc(-c2cccc([N+](=O)[O-])c2)ccc1-c1nc2c(cc(S(=O)(=O)O)c3cccc(O)c32)[nH]1.
What is the InChIKey of 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid?
The InChIKey is HXTSWUNPESFVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O7S/c1-34-20-11-14(13-4-2-5-15(10-13)27(29)30)8-9-16(20)24-25-18-12-21(35(31,32)33)17-6-3-7-19(28)22(17)23(18)26-24/h2-12,28H,1H3,(H,25,26)(H,31,32,33).
What are the key properties of 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid?
9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid has a molecular weight of 491.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid is sourced from PubChem (CID 10186636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).