2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol

C20H20N4O6 — CID 87397784

IUPAC2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccccc2N(OCCO)OCCO)c2ccccc12
InChIInChI=1S/C20H20N4O6/c25-11-13-29-24(30-14-12-26)20-8-4-3-7-18(20)22-21-17-9-10-19(23(27)28)16-6-2-1-5-15(16)17/h1-10,25-26H,11-14H2/b22-21+
InChIKeyXYKQOJVDWJYSOQ-QURGRASLSA-N
MW412.40 g/mol
LogP3.82
Rot. Bonds10

About 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol

2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol (PubChem CID 87397784) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol
PubChem CID87397784
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccccc2N(OCCO)OCCO)c2ccccc12
InChIInChI=1S/C20H20N4O6/c25-11-13-29-24(30-14-12-26)20-8-4-3-7-18(20)22-21-17-9-10-19(23(27)28)16-6-2-1-5-15(16)17/h1-10,25-26H,11-14H2/b22-21+
InChIKeyXYKQOJVDWJYSOQ-QURGRASLSA-N
XLogP3.82
TPSA130.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
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 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol?
The IUPAC name of 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol (CID 87397784) is 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol?
The canonical SMILES for 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol is O=[N+]([O-])c1ccc(/N=N/c2ccccc2N(OCCO)OCCO)c2ccccc12.
What is the InChIKey of 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol?
The InChIKey is XYKQOJVDWJYSOQ-QURGRASLSA-N. The full InChI is InChI=1S/C20H20N4O6/c25-11-13-29-24(30-14-12-26)20-8-4-3-7-18(20)22-21-17-9-10-19(23(27)28)16-6-2-1-5-15(16)17/h1-10,25-26H,11-14H2/b22-21+.
What are the key properties of 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol?
2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol has a molecular weight of 412.40 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethoxy)-2-[(4-nitronaphthalen-1-yl)diazenyl]anilino]oxyethanol is sourced from PubChem (CID 87397784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).