4-cyano-2-nitrobenzenesulfinic acid

C7H4N2O4S — CID 165449916

IUPAC4-cyano-2-nitrobenzenesulfinic acid
SMILESN#Cc1ccc(S(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O4S/c8-4-5-1-2-7(14(12)13)6(3-5)9(10)11/h1-3H,(H,12,13)
InChIKeyCHFFPJBLGIUFGC-UHFFFAOYSA-N
MW212.19 g/mol
LogP1.05
Rot. Bonds2

About 4-cyano-2-nitrobenzenesulfinic acid

4-cyano-2-nitrobenzenesulfinic acid (PubChem CID 165449916) has the molecular formula C7H4N2O4S and a molecular weight of 212.19 g/mol. Its IUPAC name is 4-cyano-2-nitrobenzenesulfinic acid.

Molecular Properties

Compound Name4-cyano-2-nitrobenzenesulfinic acid
PubChem CID165449916
Molecular FormulaC7H4N2O4S
Molecular Weight212.19 g/mol
Exact Mass211.99
IUPAC Name4-cyano-2-nitrobenzenesulfinic acid
SMILESN#Cc1ccc(S(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O4S/c8-4-5-1-2-7(14(12)13)6(3-5)9(10)11/h1-3H,(H,12,13)
InChIKeyCHFFPJBLGIUFGC-UHFFFAOYSA-N
XLogP1.05
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-amino-3-nitrobenzonitrile
CID 595901
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
5-cyano-2-hydroxybenzenesulfinic acid
CID 23020717
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
3-amino-4-nitrobenzonitrile
CID 11491982
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
4-(2,2-dibromoethenyl)-3-nitrobenzonitrile
CID 91619868
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
potassium;hydride;2-nitrobenzenesulfinic acid
CID 173256156
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-nitrobenzenesulfinic acid?
The IUPAC name of 4-cyano-2-nitrobenzenesulfinic acid (CID 165449916) is 4-cyano-2-nitrobenzenesulfinic acid.
What is the SMILES notation for 4-cyano-2-nitrobenzenesulfinic acid?
The canonical SMILES for 4-cyano-2-nitrobenzenesulfinic acid is N#Cc1ccc(S(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-cyano-2-nitrobenzenesulfinic acid?
The InChIKey is CHFFPJBLGIUFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O4S/c8-4-5-1-2-7(14(12)13)6(3-5)9(10)11/h1-3H,(H,12,13).
What are the key properties of 4-cyano-2-nitrobenzenesulfinic acid?
4-cyano-2-nitrobenzenesulfinic acid has a molecular weight of 212.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-nitrobenzenesulfinic acid is sourced from PubChem (CID 165449916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).