2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid

C10H15N3O5S — CID 23172113

IUPAC2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid
SMILESCN(C)c1cc(N(C)C)c(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O5S/c1-11(2)7-5-9(12(3)4)10(19(16,17)18)6-8(7)13(14)15/h5-6H,1-4H3,(H,16,17,18)
InChIKeyLZLUTUYRHQEUIP-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.97
Rot. Bonds4

About 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid

2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid (PubChem CID 23172113) has the molecular formula C10H15N3O5S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid
PubChem CID23172113
Molecular FormulaC10H15N3O5S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid
SMILESCN(C)c1cc(N(C)C)c(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O5S/c1-11(2)7-5-9(12(3)4)10(19(16,17)18)6-8(7)13(14)15/h5-6H,1-4H3,(H,16,17,18)
InChIKeyLZLUTUYRHQEUIP-UHFFFAOYSA-N
XLogP0.97
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-bromo-N,N,4-trimethyl-2-nitroaniline
CID 131143954
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate
CID 135856125
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde
CID 13235809
[4-(dimethylamino)-3-nitrophenyl]arsonic acid
CID 131862031
N,N,2-trimethyl-5-nitropyridin-4-amine
CID 70227740
1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol
CID 154879165
3-fluoro-2,4-dinitrobenzenesulfonic acid
CID 21151034
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid?
The IUPAC name of 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid (CID 23172113) is 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid is CN(C)c1cc(N(C)C)c(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid?
The InChIKey is LZLUTUYRHQEUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S/c1-11(2)7-5-9(12(3)4)10(19(16,17)18)6-8(7)13(14)15/h5-6H,1-4H3,(H,16,17,18).
What are the key properties of 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid?
2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid has a molecular weight of 289.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 23172113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).