4-amino-3-nitrobenzenesulfinic acid

C6H6N2O4S — CID 46911807

IUPAC4-amino-3-nitrobenzenesulfinic acid
SMILESNc1ccc(S(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O4S/c7-5-2-1-4(13(11)12)3-6(5)8(9)10/h1-3H,7H2,(H,11,12)
InChIKeyRCEGNJUVJDTVPL-UHFFFAOYSA-N
MW202.19 g/mol
LogP0.76
Rot. Bonds2

About 4-amino-3-nitrobenzenesulfinic acid

4-amino-3-nitrobenzenesulfinic acid (PubChem CID 46911807) has the molecular formula C6H6N2O4S and a molecular weight of 202.19 g/mol. Its IUPAC name is 4-amino-3-nitrobenzenesulfinic acid.

Molecular Properties

Compound Name4-amino-3-nitrobenzenesulfinic acid
PubChem CID46911807
Molecular FormulaC6H6N2O4S
Molecular Weight202.19 g/mol
Exact Mass202.00
IUPAC Name4-amino-3-nitrobenzenesulfinic acid
SMILESNc1ccc(S(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O4S/c7-5-2-1-4(13(11)12)3-6(5)8(9)10/h1-3H,7H2,(H,11,12)
InChIKeyRCEGNJUVJDTVPL-UHFFFAOYSA-N
XLogP0.76
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
CID 173077568
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-aminobenzene-1,3-disulfinic acid
CID 175010618
4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium
CID 58860099
4-amino-3-nitrobenzenethiol
CID 11423822
4-chloro-2-nitroaniline
CID 6979
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
2,4-dinitroaniline;sulfuric acid
CID 174852217
4-amino-3-nitrobenzonitrile
CID 595901
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitrobenzenesulfinic acid?
The IUPAC name of 4-amino-3-nitrobenzenesulfinic acid (CID 46911807) is 4-amino-3-nitrobenzenesulfinic acid.
What is the SMILES notation for 4-amino-3-nitrobenzenesulfinic acid?
The canonical SMILES for 4-amino-3-nitrobenzenesulfinic acid is Nc1ccc(S(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitrobenzenesulfinic acid?
The InChIKey is RCEGNJUVJDTVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S/c7-5-2-1-4(13(11)12)3-6(5)8(9)10/h1-3H,7H2,(H,11,12).
What are the key properties of 4-amino-3-nitrobenzenesulfinic acid?
4-amino-3-nitrobenzenesulfinic acid has a molecular weight of 202.19 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitrobenzenesulfinic acid is sourced from PubChem (CID 46911807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).