[chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene

C13H12ClN3O — CID 123297169

IUPAC[chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene
SMILESCOc1ccc(/N=N/C(Cl)c2ccncc2)cc1
InChIInChI=1S/C13H12ClN3O/c1-18-12-4-2-11(3-5-12)16-17-13(14)10-6-8-15-9-7-10/h2-9,13H,1H3/b17-16+
InChIKeyRTNILRVWGDZTBQ-WUKNDPDISA-N
MW261.71 g/mol
LogP4.11
Rot. Bonds4

About [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene

[chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene (PubChem CID 123297169) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene.

Molecular Properties

Compound Name[chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene
PubChem CID123297169
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name[chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene
SMILESCOc1ccc(/N=N/C(Cl)c2ccncc2)cc1
InChIInChI=1S/C13H12ClN3O/c1-18-12-4-2-11(3-5-12)16-17-13(14)10-6-8-15-9-7-10/h2-9,13H,1H3/b17-16+
InChIKeyRTNILRVWGDZTBQ-WUKNDPDISA-N
XLogP4.11
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene?
The IUPAC name of [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene (CID 123297169) is [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene.
What is the SMILES notation for [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene?
The canonical SMILES for [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene is COc1ccc(/N=N/C(Cl)c2ccncc2)cc1.
What is the InChIKey of [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene?
The InChIKey is RTNILRVWGDZTBQ-WUKNDPDISA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-18-12-4-2-11(3-5-12)16-17-13(14)10-6-8-15-9-7-10/h2-9,13H,1H3/b17-16+.
What are the key properties of [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene?
[chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene has a molecular weight of 261.71 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(pyridin-4-yl)methyl]-(4-methoxyphenyl)diazene is sourced from PubChem (CID 123297169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).