2-amino-3-methyl-5-nitrobenzenesulfonic acid

C7H8N2O5S — CID 20545453

IUPAC2-amino-3-methyl-5-nitrobenzenesulfonic acid
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1N
InChIInChI=1S/C7H8N2O5S/c1-4-2-5(9(10)11)3-6(7(4)8)15(12,13)14/h2-3H,8H2,1H3,(H,12,13,14)
InChIKeyGVZCTXQSDGHYIS-UHFFFAOYSA-N
MW232.22 g/mol
LogP0.73
Rot. Bonds2

About 2-amino-3-methyl-5-nitrobenzenesulfonic acid

2-amino-3-methyl-5-nitrobenzenesulfonic acid (PubChem CID 20545453) has the molecular formula C7H8N2O5S and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-amino-3-methyl-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-nitrobenzenesulfonic acid
PubChem CID20545453
Molecular FormulaC7H8N2O5S
Molecular Weight232.22 g/mol
Exact Mass232.02
IUPAC Name2-amino-3-methyl-5-nitrobenzenesulfonic acid
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1N
InChIInChI=1S/C7H8N2O5S/c1-4-2-5(9(10)11)3-6(7(4)8)15(12,13)14/h2-3H,8H2,1H3,(H,12,13,14)
InChIKeyGVZCTXQSDGHYIS-UHFFFAOYSA-N
XLogP0.73
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
2-amino-5-nitro-3-(trifluoromethyl)benzenesulfonic acid
CID 23216665
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
CID 88964811
CID 88964811
2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid
CID 22766357
1-N,3-dimethyl-5-nitrobenzene-1,2-diamine
CID 175921943
2-amino-6-methyl-4-nitrobenzenesulfonamide
CID 142791442
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid
CID 143971979
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-amino-3-methyl-5-nitrobenzenesulfonic acid (CID 20545453) is 2-amino-3-methyl-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-amino-3-methyl-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-amino-3-methyl-5-nitrobenzenesulfonic acid is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1N.
What is the InChIKey of 2-amino-3-methyl-5-nitrobenzenesulfonic acid?
The InChIKey is GVZCTXQSDGHYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5S/c1-4-2-5(9(10)11)3-6(7(4)8)15(12,13)14/h2-3H,8H2,1H3,(H,12,13,14).
What are the key properties of 2-amino-3-methyl-5-nitrobenzenesulfonic acid?
2-amino-3-methyl-5-nitrobenzenesulfonic acid has a molecular weight of 232.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 20545453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).