4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol

C21H13N5O6 — CID 136664719

IUPAC4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc(Oc3cccc([N+](=O)[O-])c3)c3ccccc3c2O)nc1
InChIInChI=1S/C21H13N5O6/c27-21-17-7-2-1-6-16(17)19(32-15-5-3-4-13(10-15)25(28)29)11-18(21)23-24-20-9-8-14(12-22-20)26(30)31/h1-12,27H/b24-23+
InChIKeyDBPTZIADEGUMRG-WCWDXBQESA-N
MW431.36 g/mol
LogP5.96
Rot. Bonds6

About 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol

4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol (PubChem CID 136664719) has the molecular formula C21H13N5O6 and a molecular weight of 431.36 g/mol. Its IUPAC name is 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol.

Molecular Properties

Compound Name4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol
PubChem CID136664719
Molecular FormulaC21H13N5O6
Molecular Weight431.36 g/mol
Exact Mass431.09
IUPAC Name4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc(Oc3cccc([N+](=O)[O-])c3)c3ccccc3c2O)nc1
InChIInChI=1S/C21H13N5O6/c27-21-17-7-2-1-6-16(17)19(32-15-5-3-4-13(10-15)25(28)29)11-18(21)23-24-20-9-8-14(12-22-20)26(30)31/h1-12,27H/b24-23+
InChIKeyDBPTZIADEGUMRG-WCWDXBQESA-N
XLogP5.96
TPSA153.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol?
The IUPAC name of 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol (CID 136664719) is 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol.
What is the SMILES notation for 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol?
The canonical SMILES for 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol is O=[N+]([O-])c1ccc(/N=N/c2cc(Oc3cccc([N+](=O)[O-])c3)c3ccccc3c2O)nc1.
What is the InChIKey of 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol?
The InChIKey is DBPTZIADEGUMRG-WCWDXBQESA-N. The full InChI is InChI=1S/C21H13N5O6/c27-21-17-7-2-1-6-16(17)19(32-15-5-3-4-13(10-15)25(28)29)11-18(21)23-24-20-9-8-14(12-22-20)26(30)31/h1-12,27H/b24-23+.
What are the key properties of 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol?
4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol has a molecular weight of 431.36 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenoxy)-2-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-ol is sourced from PubChem (CID 136664719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).