(4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate

C14H14N3O6P — CID 135995991

IUPAC(4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H14N3O6P/c1-9-13(19)11(7-18)12(8-23-24(20,21)22)14(15-9)17-16-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,20,21,22)/b17-16+
InChIKeyOPQKSSZBDGGYLV-WUKNDPDISA-N
MW351.26 g/mol
LogP2.93
Rot. Bonds6

About (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate

(4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate (PubChem CID 135995991) has the molecular formula C14H14N3O6P and a molecular weight of 351.26 g/mol. Its IUPAC name is (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate
PubChem CID135995991
Molecular FormulaC14H14N3O6P
Molecular Weight351.26 g/mol
Exact Mass351.06
IUPAC Name(4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H14N3O6P/c1-9-13(19)11(7-18)12(8-23-24(20,21)22)14(15-9)17-16-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,20,21,22)/b17-16+
InChIKeyOPQKSSZBDGGYLV-WUKNDPDISA-N
XLogP2.93
TPSA141.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate?
The IUPAC name of (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate (CID 135995991) is (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate.
What is the SMILES notation for (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate?
The canonical SMILES for (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate is Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate?
The InChIKey is OPQKSSZBDGGYLV-WUKNDPDISA-N. The full InChI is InChI=1S/C14H14N3O6P/c1-9-13(19)11(7-18)12(8-23-24(20,21)22)14(15-9)17-16-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,20,21,22)/b17-16+.
What are the key properties of (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate?
(4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate has a molecular weight of 351.26 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate is sourced from PubChem (CID 135995991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).