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

C14H11ClN4NaO8P — CID 172875053

IUPACsodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate
SMILESCc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)([O-])O)c(C=O)c1O.[Na+]
InChIInChI=1S/C14H12ClN4O8P.Na/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15;/h2-5,21H,6H2,1H3,(H2,24,25,26);/q;+1/p-1/b18-17+;
InChIKeyIBWOMJSXJPAEPE-ZAGWXBKKSA-M
MW452.68 g/mol
LogP-0.13
Rot. Bonds7

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

sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate (PubChem CID 172875053) has the molecular formula C14H11ClN4NaO8P and a molecular weight of 452.68 g/mol. Its IUPAC name is sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate.

Molecular Properties

Compound Namesodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate
PubChem CID172875053
Molecular FormulaC14H11ClN4NaO8P
Molecular Weight452.68 g/mol
Exact Mass451.99
IUPAC Namesodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate
SMILESCc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)([O-])O)c(C=O)c1O.[Na+]
InChIInChI=1S/C14H12ClN4O8P.Na/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15;/h2-5,21H,6H2,1H3,(H2,24,25,26);/q;+1/p-1/b18-17+;
InChIKeyIBWOMJSXJPAEPE-ZAGWXBKKSA-M
XLogP-0.13
TPSA187.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 135405867
CID 137218434
CID 137218434
3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate
CID 137003119
3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate
CID 146015363
1,1-dichloro-N-(2-chloro-5-nitrophenyl)methanimine
CID 86632875
4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
CID 136771637
3,6-dichloro-2-[(2-methyl-5-nitrophenoxy)methyl]pyridine
CID 62886670
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
(4-chloro-3-formylphenyl)methyl nitrate
CID 173163877
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine
CID 135133666
1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195

Frequently Asked Questions

What is the IUPAC name of sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate?
The IUPAC name of sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate (CID 172875053) is sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate.
What is the SMILES notation for sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate?
The canonical SMILES for sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate is Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)([O-])O)c(C=O)c1O.[Na+].
What is the InChIKey of sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate?
The InChIKey is IBWOMJSXJPAEPE-ZAGWXBKKSA-M. The full InChI is InChI=1S/C14H12ClN4O8P.Na/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15;/h2-5,21H,6H2,1H3,(H2,24,25,26);/q;+1/p-1/b18-17+;.
What are the key properties of sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate?
sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate has a molecular weight of 452.68 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate is sourced from PubChem (CID 172875053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).