7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid

C8H9N3O3S — CID 163755458

IUPAC7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid
SMILESCc1nc2c(N)cc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C8H9N3O3S/c1-4-10-7-3-5(15(12,13)14)2-6(9)8(7)11-4/h2-3H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyLTQZWLGHLBZBQR-UHFFFAOYSA-N
MW227.25 g/mol
LogP0.70
Rot. Bonds1

About 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid

7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid (PubChem CID 163755458) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid
PubChem CID163755458
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC Name7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid
SMILESCc1nc2c(N)cc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C8H9N3O3S/c1-4-10-7-3-5(15(12,13)14)2-6(9)8(7)11-4/h2-3H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyLTQZWLGHLBZBQR-UHFFFAOYSA-N
XLogP0.70
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-amino-3H-benzimidazole-5-sulfonic acid
CID 119093071
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765
5-amino-2-methyl-1H-benzimidazol-4-ol
CID 68501476
7-fluoro-2-methyl-3H-benzimidazole-5-carboxylic acid
CID 58252507
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
CID 159296954
CID 159296954
2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 90754109
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid
CID 88604794
1-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)ethanone
CID 123388492
sodium 3-amino-2-carboxy-5-sulfophenolate
CID 101305634
CID 131877005
CID 131877005

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid (CID 163755458) is 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid is Cc1nc2c(N)cc(S(=O)(=O)O)cc2[nH]1.
What is the InChIKey of 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid?
The InChIKey is LTQZWLGHLBZBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-4-10-7-3-5(15(12,13)14)2-6(9)8(7)11-4/h2-3H,9H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid?
7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid has a molecular weight of 227.25 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 163755458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).