7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C16H11N5O8S — CID 136880439

IUPAC7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESNc1ccc2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C16H11N5O8S/c17-9-1-3-11-8(5-9)6-14(30(27,28)29)15(16(11)22)19-18-12-4-2-10(20(23)24)7-13(12)21(25)26/h1-7,22H,17H2,(H,27,28,29)/b19-18+
InChIKeyIPJAUDWPSKBCOK-VHEBQXMUSA-N
MW433.36 g/mol
LogP3.61
Rot. Bonds5

About 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136880439) has the molecular formula C16H11N5O8S and a molecular weight of 433.36 g/mol. Its IUPAC name is 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID136880439
Molecular FormulaC16H11N5O8S
Molecular Weight433.36 g/mol
Exact Mass433.03
IUPAC Name7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESNc1ccc2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C16H11N5O8S/c17-9-1-3-11-8(5-9)6-14(30(27,28)29)15(16(11)22)19-18-12-4-2-10(20(23)24)7-13(12)21(25)26/h1-7,22H,17H2,(H,27,28,29)/b19-18+
InChIKeyIPJAUDWPSKBCOK-VHEBQXMUSA-N
XLogP3.61
TPSA211.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
CID 137180855
CID 137180855
6-amino-3-[[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-fluorophenyl]-2-fluorophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 153382271
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 166844010
7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3544716
3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135812885
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
CID 137180826
CID 137180826
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136880439) is 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is Nc1ccc2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is IPJAUDWPSKBCOK-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H11N5O8S/c17-9-1-3-11-8(5-9)6-14(30(27,28)29)15(16(11)22)19-18-12-4-2-10(20(23)24)7-13(12)21(25)26/h1-7,22H,17H2,(H,27,28,29)/b19-18+.
What are the key properties of 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 433.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136880439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).