3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile

C20H16N4O3 — CID 118582107

IUPAC3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile
SMILESCC1=C(C#N)C(=O)N(c2ccccc2)C(=O)C1/N=N/c1cccc(CO)c1
InChIInChI=1S/C20H16N4O3/c1-13-17(11-21)19(26)24(16-8-3-2-4-9-16)20(27)18(13)23-22-15-7-5-6-14(10-15)12-25/h2-10,18,25H,12H2,1H3/b23-22+
InChIKeyIAZMRRPWWFRGPV-GHVJWSGMSA-N
MW360.37 g/mol
LogP3.04
Rot. Bonds4

About 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile

3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile (PubChem CID 118582107) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile
PubChem CID118582107
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile
SMILESCC1=C(C#N)C(=O)N(c2ccccc2)C(=O)C1/N=N/c1cccc(CO)c1
InChIInChI=1S/C20H16N4O3/c1-13-17(11-21)19(26)24(16-8-3-2-4-9-16)20(27)18(13)23-22-15-7-5-6-14(10-15)12-25/h2-10,18,25H,12H2,1H3/b23-22+
InChIKeyIAZMRRPWWFRGPV-GHVJWSGMSA-N
XLogP3.04
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile?
The IUPAC name of 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile (CID 118582107) is 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile.
What is the SMILES notation for 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile?
The canonical SMILES for 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile is CC1=C(C#N)C(=O)N(c2ccccc2)C(=O)C1/N=N/c1cccc(CO)c1.
What is the InChIKey of 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile?
The InChIKey is IAZMRRPWWFRGPV-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-13-17(11-21)19(26)24(16-8-3-2-4-9-16)20(27)18(13)23-22-15-7-5-6-14(10-15)12-25/h2-10,18,25H,12H2,1H3/b23-22+.
What are the key properties of 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile?
3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile has a molecular weight of 360.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)phenyl]diazenyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile is sourced from PubChem (CID 118582107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).