1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile

C20H20N2O2 — CID 132578539

IUPAC1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCCCCCCn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C20H20N2O2/c1-2-3-4-5-12-22-17(14-21)8-9-18(22)15-6-10-19-16(13-15)7-11-20(23)24-19/h6-11,13H,2-5,12H2,1H3
InChIKeyJPYHJUWFOMIQNC-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.71
Rot. Bonds6

About 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile

1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 132578539) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID132578539
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCCCCCCn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C20H20N2O2/c1-2-3-4-5-12-22-17(14-21)8-9-18(22)15-6-10-19-16(13-15)7-11-20(23)24-19/h6-11,13H,2-5,12H2,1H3
InChIKeyJPYHJUWFOMIQNC-UHFFFAOYSA-N
XLogP4.71
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 132578539) is 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is CCCCCCn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1.
What is the InChIKey of 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is JPYHJUWFOMIQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-3-4-5-12-22-17(14-21)8-9-18(22)15-6-10-19-16(13-15)7-11-20(23)24-19/h6-11,13H,2-5,12H2,1H3.
What are the key properties of 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 320.39 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 132578539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).