4-amino-3-nitronaphthalene-1-sulfonate

C10H7N2O5S- — CID 3724521

IUPAC4-amino-3-nitronaphthalene-1-sulfonate
SMILESNc1c([N+](=O)[O-])cc(S(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C10H8N2O5S/c11-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)12(13)14/h1-5H,11H2,(H,15,16,17)/p-1
InChIKeyIRAFAUPOUKQIQL-UHFFFAOYSA-M
MW267.24 g/mol
LogP1.23
Rot. Bonds2

About 4-amino-3-nitronaphthalene-1-sulfonate

4-amino-3-nitronaphthalene-1-sulfonate (PubChem CID 3724521) has the molecular formula C10H7N2O5S- and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-amino-3-nitronaphthalene-1-sulfonate.

Molecular Properties

Compound Name4-amino-3-nitronaphthalene-1-sulfonate
PubChem CID3724521
Molecular FormulaC10H7N2O5S-
Molecular Weight267.24 g/mol
Exact Mass267.01
IUPAC Name4-amino-3-nitronaphthalene-1-sulfonate
SMILESNc1c([N+](=O)[O-])cc(S(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C10H8N2O5S/c11-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)12(13)14/h1-5H,11H2,(H,15,16,17)/p-1
InChIKeyIRAFAUPOUKQIQL-UHFFFAOYSA-M
XLogP1.23
TPSA126.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4-aminonaphthalene-1,3-disulfonate
CID 101310208
4-amino-3-nitronaphthalene-1-carbonitrile
CID 14678709
4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate
CID 139208472
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
3-nitronaphthalene-1,5-disulfonate
CID 56772282
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
3-nitronaphthalene-1,2-disulfonate
CID 23504320
3-nitro-4-oxidobenzenesulfonate
CID 3325460
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
sodium 2,4-dianilino-5-nitrobenzenesulfonate
CID 21233384
2-nitroaniline;dihydrochloride
CID 69408891

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitronaphthalene-1-sulfonate?
The IUPAC name of 4-amino-3-nitronaphthalene-1-sulfonate (CID 3724521) is 4-amino-3-nitronaphthalene-1-sulfonate.
What is the SMILES notation for 4-amino-3-nitronaphthalene-1-sulfonate?
The canonical SMILES for 4-amino-3-nitronaphthalene-1-sulfonate is Nc1c([N+](=O)[O-])cc(S(=O)(=O)[O-])c2ccccc12.
What is the InChIKey of 4-amino-3-nitronaphthalene-1-sulfonate?
The InChIKey is IRAFAUPOUKQIQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2O5S/c11-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)12(13)14/h1-5H,11H2,(H,15,16,17)/p-1.
What are the key properties of 4-amino-3-nitronaphthalene-1-sulfonate?
4-amino-3-nitronaphthalene-1-sulfonate has a molecular weight of 267.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitronaphthalene-1-sulfonate is sourced from PubChem (CID 3724521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).