(2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate

C16H13N3O5S — CID 88699900

IUPAC(2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate
SMILESNc1ccc2c(S(=O)(=O)Oc3cc([N+](=O)[O-])ccc3N)cccc2c1
InChIInChI=1S/C16H13N3O5S/c17-11-4-6-13-10(8-11)2-1-3-16(13)25(22,23)24-15-9-12(19(20)21)5-7-14(15)18/h1-9H,17-18H2
InChIKeySWDZMLONJVZBPX-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.68
Rot. Bonds4

About (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate

(2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate (PubChem CID 88699900) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate.

Molecular Properties

Compound Name(2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate
PubChem CID88699900
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name(2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate
SMILESNc1ccc2c(S(=O)(=O)Oc3cc([N+](=O)[O-])ccc3N)cccc2c1
InChIInChI=1S/C16H13N3O5S/c17-11-4-6-13-10(8-11)2-1-3-16(13)25(22,23)24-15-9-12(19(20)21)5-7-14(15)18/h1-9H,17-18H2
InChIKeySWDZMLONJVZBPX-UHFFFAOYSA-N
XLogP2.68
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate?
The IUPAC name of (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate (CID 88699900) is (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate.
What is the SMILES notation for (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate?
The canonical SMILES for (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate is Nc1ccc2c(S(=O)(=O)Oc3cc([N+](=O)[O-])ccc3N)cccc2c1.
What is the InChIKey of (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate?
The InChIKey is SWDZMLONJVZBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c17-11-4-6-13-10(8-11)2-1-3-16(13)25(22,23)24-15-9-12(19(20)21)5-7-14(15)18/h1-9H,17-18H2.
What are the key properties of (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate?
(2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate has a molecular weight of 359.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate is sourced from PubChem (CID 88699900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).