[4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid

C14H15N3O8P2 — CID 135500108

IUPAC[4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid
SMILESCc1nc(/N=N/c2ccc(P(=O)(O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H15N3O8P2/c1-8-13(19)11(6-18)12(7-26(20,21)22)14(15-8)17-16-9-2-4-10(5-3-9)27(23,24)25/h2-6,19H,7H2,1H3,(H2,20,21,22)(H2,23,24,25)/b17-16+
InChIKeyGDDSBXNCKXRFIS-WUKNDPDISA-N
MW415.24 g/mol
LogP1.80
Rot. Bonds6

About [4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid

[4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid (PubChem CID 135500108) has the molecular formula C14H15N3O8P2 and a molecular weight of 415.24 g/mol. Its IUPAC name is [4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid
PubChem CID135500108
Molecular FormulaC14H15N3O8P2
Molecular Weight415.24 g/mol
Exact Mass415.03
IUPAC Name[4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid
SMILESCc1nc(/N=N/c2ccc(P(=O)(O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H15N3O8P2/c1-8-13(19)11(6-18)12(7-26(20,21)22)14(15-8)17-16-9-2-4-10(5-3-9)27(23,24)25/h2-6,19H,7H2,1H3,(H2,20,21,22)(H2,23,24,25)/b17-16+
InChIKeyGDDSBXNCKXRFIS-WUKNDPDISA-N
XLogP1.80
TPSA189.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 51.80
H-Bond Donors ≤ 55
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-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid?
The IUPAC name of [4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid (CID 135500108) is [4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid is Cc1nc(/N=N/c2ccc(P(=O)(O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of [4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid?
The InChIKey is GDDSBXNCKXRFIS-WUKNDPDISA-N. The full InChI is InChI=1S/C14H15N3O8P2/c1-8-13(19)11(6-18)12(7-26(20,21)22)14(15-8)17-16-9-2-4-10(5-3-9)27(23,24)25/h2-6,19H,7H2,1H3,(H2,20,21,22)(H2,23,24,25)/b17-16+.
What are the key properties of [4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid?
[4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid has a molecular weight of 415.24 g/mol, XLogP of 1.80, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]phenyl]phosphonic acid is sourced from PubChem (CID 135500108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).