3-nitronaphthalene-1,2-disulfonate

C10H5NO8S2-2 — CID 23504320

IUPAC3-nitronaphthalene-1,2-disulfonate
SMILESO=[N+]([O-])c1cc2ccccc2c(S(=O)(=O)[O-])c1S(=O)(=O)[O-]
InChIInChI=1S/C10H7NO8S2/c12-11(13)8-5-6-3-1-2-4-7(6)9(20(14,15)16)10(8)21(17,18)19/h1-5H,(H,14,15,16)(H,17,18,19)/p-2
InChIKeyIRJNTBGPRRZPSS-UHFFFAOYSA-L
MW331.28 g/mol
LogP0.56
Rot. Bonds3

About 3-nitronaphthalene-1,2-disulfonate

3-nitronaphthalene-1,2-disulfonate (PubChem CID 23504320) has the molecular formula C10H5NO8S2-2 and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-nitronaphthalene-1,2-disulfonate.

Molecular Properties

Compound Name3-nitronaphthalene-1,2-disulfonate
PubChem CID23504320
Molecular FormulaC10H5NO8S2-2
Molecular Weight331.28 g/mol
Exact Mass330.95
IUPAC Name3-nitronaphthalene-1,2-disulfonate
SMILESO=[N+]([O-])c1cc2ccccc2c(S(=O)(=O)[O-])c1S(=O)(=O)[O-]
InChIInChI=1S/C10H7NO8S2/c12-11(13)8-5-6-3-1-2-4-7(6)9(20(14,15)16)10(8)21(17,18)19/h1-5H,(H,14,15,16)(H,17,18,19)/p-2
InChIKeyIRJNTBGPRRZPSS-UHFFFAOYSA-L
XLogP0.56
TPSA157.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
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

1,2,3-trinitronaphthalene
CID 22719066
disodium;3-tert-butylnaphthalene-1,2-disulfonate
CID 118006346
2,3-dinitrohexacene
CID 101108857
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
3-nitronaphthalen-2-ol
CID 15859501
3-bromo-1-nitronaphthalene
CID 826291
disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222
4-amino-3-nitronaphthalene-1-sulfonate
CID 3724521
1-nitronaphthalene;hydrate
CID 174470741
5,8-dinitrobenzo[e]pyrene
CID 134693676
methane;1-nitroanthracen-9-ol
CID 21197329
disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
CID 175893020

Frequently Asked Questions

What is the IUPAC name of 3-nitronaphthalene-1,2-disulfonate?
The IUPAC name of 3-nitronaphthalene-1,2-disulfonate (CID 23504320) is 3-nitronaphthalene-1,2-disulfonate.
What is the SMILES notation for 3-nitronaphthalene-1,2-disulfonate?
The canonical SMILES for 3-nitronaphthalene-1,2-disulfonate is O=[N+]([O-])c1cc2ccccc2c(S(=O)(=O)[O-])c1S(=O)(=O)[O-].
What is the InChIKey of 3-nitronaphthalene-1,2-disulfonate?
The InChIKey is IRJNTBGPRRZPSS-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H7NO8S2/c12-11(13)8-5-6-3-1-2-4-7(6)9(20(14,15)16)10(8)21(17,18)19/h1-5H,(H,14,15,16)(H,17,18,19)/p-2.
What are the key properties of 3-nitronaphthalene-1,2-disulfonate?
3-nitronaphthalene-1,2-disulfonate has a molecular weight of 331.28 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitronaphthalene-1,2-disulfonate is sourced from PubChem (CID 23504320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).