9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid

C18H14N4O9S2 — CID 154148192

IUPAC9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid
SMILESCc1nc2c3c(O)cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c2n1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N4O9S2/c1-9-19-17-16-10(6-13(8-14(16)23)32(26,27)28)7-15(33(29,30)31)18(17)21(9)20-11-2-4-12(5-3-11)22(24)25/h2-8,20,23H,1H3,(H,26,27,28)(H,29,30,31)
InChIKeyFBOMQPMPRDYGMG-UHFFFAOYSA-N
MW494.46 g/mol
LogP2.48
Rot. Bonds5

About 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid

9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid (PubChem CID 154148192) has the molecular formula C18H14N4O9S2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid.

Molecular Properties

Compound Name9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid
PubChem CID154148192
Molecular FormulaC18H14N4O9S2
Molecular Weight494.46 g/mol
Exact Mass494.02
IUPAC Name9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid
SMILESCc1nc2c3c(O)cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c2n1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N4O9S2/c1-9-19-17-16-10(6-13(8-14(16)23)32(26,27)28)7-15(33(29,30)31)18(17)21(9)20-11-2-4-12(5-3-11)22(24)25/h2-8,20,23H,1H3,(H,26,27,28)(H,29,30,31)
InChIKeyFBOMQPMPRDYGMG-UHFFFAOYSA-N
XLogP2.48
TPSA201.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid
CID 23465233
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974
4-nitrobenzenesulfonic acid
CID 160847002
CID 173140388
CID 173140388
4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363378
2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid
CID 163415595
sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135430936
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363750
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
Chromotropic acid sodium salt
CID 88518702

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid?
The IUPAC name of 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid (CID 154148192) is 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid.
What is the SMILES notation for 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid?
The canonical SMILES for 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid is Cc1nc2c3c(O)cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c2n1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid?
The InChIKey is FBOMQPMPRDYGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O9S2/c1-9-19-17-16-10(6-13(8-14(16)23)32(26,27)28)7-15(33(29,30)31)18(17)21(9)20-11-2-4-12(5-3-11)22(24)25/h2-8,20,23H,1H3,(H,26,27,28)(H,29,30,31).
What are the key properties of 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid?
9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid has a molecular weight of 494.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid is sourced from PubChem (CID 154148192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).