3,4-dinitronaphthalene-1,2-disulfonic acid

C10H6N2O10S2 — CID 21395915

IUPAC3,4-dinitronaphthalene-1,2-disulfonic acid
SMILESO=[N+]([O-])c1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O10S2/c13-11(14)7-5-3-1-2-4-6(5)9(23(17,18)19)10(24(20,21)22)8(7)12(15)16/h1-4H,(H,17,18,19)(H,20,21,22)
InChIKeyGUFDPJBTNKVGHH-UHFFFAOYSA-N
MW378.30 g/mol
LogP1.15
Rot. Bonds4

About 3,4-dinitronaphthalene-1,2-disulfonic acid

3,4-dinitronaphthalene-1,2-disulfonic acid (PubChem CID 21395915) has the molecular formula C10H6N2O10S2 and a molecular weight of 378.30 g/mol. Its IUPAC name is 3,4-dinitronaphthalene-1,2-disulfonic acid.

Molecular Properties

Compound Name3,4-dinitronaphthalene-1,2-disulfonic acid
PubChem CID21395915
Molecular FormulaC10H6N2O10S2
Molecular Weight378.30 g/mol
Exact Mass377.95
IUPAC Name3,4-dinitronaphthalene-1,2-disulfonic acid
SMILESO=[N+]([O-])c1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O10S2/c13-11(14)7-5-3-1-2-4-6(5)9(23(17,18)19)10(24(20,21)22)8(7)12(15)16/h1-4H,(H,17,18,19)(H,20,21,22)
InChIKeyGUFDPJBTNKVGHH-UHFFFAOYSA-N
XLogP1.15
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-nitronaphthalene-1,5-disulfonic acid
CID 20525555
3,4-diaminonaphthalene-1,2-disulfonic acid
CID 3017322
pyrene-4,5,9,10-tetrasulfonic acid
CID 164519440
9-chloro-10-nitroanthracene
CID 44718980
9-bromo-10-nitrophenanthrene
CID 5166828
4-nitrobenzenesulfonic acid
CID 160847002
CID 126569140
CID 126569140
2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
CID 12922890
3,4-dinitrobenzenesulfonic acid
CID 21271067
2-amino-3-nitroquinoline-4-sulfonamide
CID 19034738
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
3-amino-2-nitrobenzenesulfonic acid
CID 22146051

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitronaphthalene-1,2-disulfonic acid?
The IUPAC name of 3,4-dinitronaphthalene-1,2-disulfonic acid (CID 21395915) is 3,4-dinitronaphthalene-1,2-disulfonic acid.
What is the SMILES notation for 3,4-dinitronaphthalene-1,2-disulfonic acid?
The canonical SMILES for 3,4-dinitronaphthalene-1,2-disulfonic acid is O=[N+]([O-])c1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitronaphthalene-1,2-disulfonic acid?
The InChIKey is GUFDPJBTNKVGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O10S2/c13-11(14)7-5-3-1-2-4-6(5)9(23(17,18)19)10(24(20,21)22)8(7)12(15)16/h1-4H,(H,17,18,19)(H,20,21,22).
What are the key properties of 3,4-dinitronaphthalene-1,2-disulfonic acid?
3,4-dinitronaphthalene-1,2-disulfonic acid has a molecular weight of 378.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitronaphthalene-1,2-disulfonic acid is sourced from PubChem (CID 21395915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).