5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C18H14N4O10S2 — CID 136804162

IUPAC5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12
InChIInChI=1S/C18H14N4O10S2/c1-9(23)19-14-8-13(33(27,28)29)6-10-7-15(34(30,31)32)17(18(24)16(10)14)21-20-11-2-4-12(5-3-11)22(25)26/h2-8,24H,1H3,(H,19,23)(H,27,28,29)(H,30,31,32)/b21-20+
InChIKeyPADHNURPYDBGFA-QZQOTICOSA-N
MW510.46 g/mol
LogP3.32
Rot. Bonds6

About 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid

5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136804162) has the molecular formula C18H14N4O10S2 and a molecular weight of 510.46 g/mol. Its IUPAC name is 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID136804162
Molecular FormulaC18H14N4O10S2
Molecular Weight510.46 g/mol
Exact Mass510.02
IUPAC Name5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12
InChIInChI=1S/C18H14N4O10S2/c1-9(23)19-14-8-13(33(27,28)29)6-10-7-15(34(30,31)32)17(18(24)16(10)14)21-20-11-2-4-12(5-3-11)22(25)26/h2-8,24H,1H3,(H,19,23)(H,27,28,29)(H,30,31,32)/b21-20+
InChIKeyPADHNURPYDBGFA-QZQOTICOSA-N
XLogP3.32
TPSA225.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ACID BLACK 41 (C.I. 20480)
CID 137228286
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen
CID 159274749
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
CID 137242219
CID 137242219
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
CID 137221871
CID 137221871
CID 156592425
CID 156592425
CID 170852673
CID 170852673

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 136804162) is 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid is CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12.
What is the InChIKey of 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is PADHNURPYDBGFA-QZQOTICOSA-N. The full InChI is InChI=1S/C18H14N4O10S2/c1-9(23)19-14-8-13(33(27,28)29)6-10-7-15(34(30,31)32)17(18(24)16(10)14)21-20-11-2-4-12(5-3-11)22(25)26/h2-8,24H,1H3,(H,19,23)(H,27,28,29)(H,30,31,32)/b21-20+.
What are the key properties of 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 510.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136804162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).