3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one

C16H13N3O2 — CID 90976504

IUPAC3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one
SMILESO=c1c(C/N=N/Cc2ccncc2)coc2ccccc12
InChIInChI=1S/C16H13N3O2/c20-16-13(11-21-15-4-2-1-3-14(15)16)10-19-18-9-12-5-7-17-8-6-12/h1-8,11H,9-10H2/b19-18+
InChIKeyQJKYISNQEYIFJU-VHEBQXMUSA-N
MW279.30 g/mol
LogP3.34
Rot. Bonds4

About 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one

3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one (PubChem CID 90976504) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one
PubChem CID90976504
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one
SMILESO=c1c(C/N=N/Cc2ccncc2)coc2ccccc12
InChIInChI=1S/C16H13N3O2/c20-16-13(11-21-15-4-2-1-3-14(15)16)10-19-18-9-12-5-7-17-8-6-12/h1-8,11H,9-10H2/b19-18+
InChIKeyQJKYISNQEYIFJU-VHEBQXMUSA-N
XLogP3.34
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one?
The IUPAC name of 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one (CID 90976504) is 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one.
What is the SMILES notation for 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one?
The canonical SMILES for 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one is O=c1c(C/N=N/Cc2ccncc2)coc2ccccc12.
What is the InChIKey of 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one?
The InChIKey is QJKYISNQEYIFJU-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16-13(11-21-15-4-2-1-3-14(15)16)10-19-18-9-12-5-7-17-8-6-12/h1-8,11H,9-10H2/b19-18+.
What are the key properties of 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one?
3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one has a molecular weight of 279.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one is sourced from PubChem (CID 90976504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).