2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol

C11H8ClN5O3 — CID 91015957

IUPAC2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol
SMILES[H]/N=N/C(c1ccc(Cl)nn1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H8ClN5O3/c12-10-4-2-8(15-16-10)11(14-13)7-5-6(17(19)20)1-3-9(7)18/h1-5,11,13,18H/b14-13+
InChIKeyDSXHJZBRAMCALN-BUHFOSPRSA-N
MW293.67 g/mol
LogP2.86
Rot. Bonds4

About 2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol

2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol (PubChem CID 91015957) has the molecular formula C11H8ClN5O3 and a molecular weight of 293.67 g/mol. Its IUPAC name is 2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol
PubChem CID91015957
Molecular FormulaC11H8ClN5O3
Molecular Weight293.67 g/mol
Exact Mass293.03
IUPAC Name2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol
SMILES[H]/N=N/C(c1ccc(Cl)nn1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H8ClN5O3/c12-10-4-2-8(15-16-10)11(14-13)7-5-6(17(19)20)1-3-9(7)18/h1-5,11,13,18H/b14-13+
InChIKeyDSXHJZBRAMCALN-BUHFOSPRSA-N
XLogP2.86
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', '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-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol?
The IUPAC name of 2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol (CID 91015957) is 2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol?
The canonical SMILES for 2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol is [H]/N=N/C(c1ccc(Cl)nn1)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol?
The InChIKey is DSXHJZBRAMCALN-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H8ClN5O3/c12-10-4-2-8(15-16-10)11(14-13)7-5-6(17(19)20)1-3-9(7)18/h1-5,11,13,18H/b14-13+.
What are the key properties of 2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol?
2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol has a molecular weight of 293.67 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloropyridazin-3-yl)-diazenylmethyl]-4-nitrophenol is sourced from PubChem (CID 91015957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).