[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

C10H13ClN3O6P — CID 136842026

IUPAC[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N\NC(=O)CCl)c1O
InChIInChI=1S/C10H13ClN3O6P/c1-6-10(16)8(4-13-14-9(15)2-11)7(3-12-6)5-20-21(17,18)19/h3-4,16H,2,5H2,1H3,(H,14,15)(H2,17,18,19)/b13-4-
InChIKeyOAGSCQLAUXQUPN-PQMHYQBVSA-N
MW337.66 g/mol
LogP0.39
Rot. Bonds6

About [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 136842026) has the molecular formula C10H13ClN3O6P and a molecular weight of 337.66 g/mol. Its IUPAC name is [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID136842026
Molecular FormulaC10H13ClN3O6P
Molecular Weight337.66 g/mol
Exact Mass337.02
IUPAC Name[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N\NC(=O)CCl)c1O
InChIInChI=1S/C10H13ClN3O6P/c1-6-10(16)8(4-13-14-9(15)2-11)7(3-12-6)5-20-21(17,18)19/h3-4,16H,2,5H2,1H3,(H,14,15)(H2,17,18,19)/b13-4-
InChIKeyOAGSCQLAUXQUPN-PQMHYQBVSA-N
XLogP0.39
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 136842026) is [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(/C=N\NC(=O)CCl)c1O.
What is the InChIKey of [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is OAGSCQLAUXQUPN-PQMHYQBVSA-N. The full InChI is InChI=1S/C10H13ClN3O6P/c1-6-10(16)8(4-13-14-9(15)2-11)7(3-12-6)5-20-21(17,18)19/h3-4,16H,2,5H2,1H3,(H,14,15)(H2,17,18,19)/b13-4-.
What are the key properties of [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 337.66 g/mol, XLogP of 0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 136842026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).