[2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

C14H12ClN4O8P — CID 135545444

IUPAC[2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1nc(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-8-2-3-11(15)12(4-8)19(22)23/h2-5,21H,6H2,1H3,(H2,24,25,26)/b18-17+
InChIKeyAIYCSQYPGGJSRN-ISLYRVAYSA-N
MW430.70 g/mol
LogP3.49
Rot. Bonds7

About [2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

[2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 135545444) has the molecular formula C14H12ClN4O8P and a molecular weight of 430.70 g/mol. Its IUPAC name is [2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID135545444
Molecular FormulaC14H12ClN4O8P
Molecular Weight430.70 g/mol
Exact Mass430.01
IUPAC Name[2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1nc(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-8-2-3-11(15)12(4-8)19(22)23/h2-5,21H,6H2,1H3,(H2,24,25,26)/b18-17+
InChIKeyAIYCSQYPGGJSRN-ISLYRVAYSA-N
XLogP3.49
TPSA184.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.70
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': '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-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 135545444) is [2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1nc(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of [2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is AIYCSQYPGGJSRN-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-8-2-3-11(15)12(4-8)19(22)23/h2-5,21H,6H2,1H3,(H2,24,25,26)/b18-17+.
What are the key properties of [2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 430.70 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 135545444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).