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

C14H12ClN4O8P — CID 135405867

IUPAC[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)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)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-5,21H,6H2,1H3,(H2,24,25,26)/b18-17+
InChIKeyKVBPUONUZZVJFQ-ISLYRVAYSA-N
MW430.70 g/mol
LogP3.49
Rot. Bonds7

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

[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 135405867) has the molecular formula C14H12ClN4O8P and a molecular weight of 430.70 g/mol. Its IUPAC name is [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID135405867
Molecular FormulaC14H12ClN4O8P
Molecular Weight430.70 g/mol
Exact Mass430.01
IUPAC Name[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)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)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-5,21H,6H2,1H3,(H2,24,25,26)/b18-17+
InChIKeyKVBPUONUZZVJFQ-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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Related Compounds

sodium [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate
CID 172875053
CID 137218434
CID 137218434
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
1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
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
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 135405867) is [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is KVBPUONUZZVJFQ-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)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-5,21H,6H2,1H3,(H2,24,25,26)/b18-17+.
What are the key properties of [2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[2-[(2-chloro-5-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-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 135405867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).