[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate

C15H11N3O8P-3 — CID 135519523

IUPAC[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate
SMILESCc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)([O-])[O-])c(C=O)c1[O-]
InChIInChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/p-3/b18-17+
InChIKeyNPBWMMRUXMTIRC-ISLYRVAYSA-K
MW392.24 g/mol
LogP0.74
Rot. Bonds7

About [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate

[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate (PubChem CID 135519523) has the molecular formula C15H11N3O8P-3 and a molecular weight of 392.24 g/mol. Its IUPAC name is [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate.

Molecular Properties

Compound Name[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate
PubChem CID135519523
Molecular FormulaC15H11N3O8P-3
Molecular Weight392.24 g/mol
Exact Mass392.03
IUPAC Name[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate
SMILESCc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)([O-])[O-])c(C=O)c1[O-]
InChIInChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/p-3/b18-17+
InChIKeyNPBWMMRUXMTIRC-ISLYRVAYSA-K
XLogP0.74
TPSA187.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate?
The IUPAC name of [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate (CID 135519523) is [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate.
What is the SMILES notation for [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate?
The canonical SMILES for [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate is Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)([O-])[O-])c(C=O)c1[O-].
What is the InChIKey of [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate?
The InChIKey is NPBWMMRUXMTIRC-ISLYRVAYSA-K. The full InChI is InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/p-3/b18-17+.
What are the key properties of [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate?
[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate has a molecular weight of 392.24 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxido-3-pyridinyl]methyl phosphate is sourced from PubChem (CID 135519523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).