5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile

C19H19N3O2 — CID 102313488

IUPAC5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1C
InChIInChI=1S/C19H19N3O2/c1-4-22(5-2)17-11-18-13(6-9-19(23)24-18)10-15(17)16-8-7-14(12-20)21(16)3/h6-11H,4-5H2,1-3H3
InChIKeyKQOPRUXRGLXURF-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.52
Rot. Bonds4

About 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile

5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile (PubChem CID 102313488) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile
PubChem CID102313488
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1C
InChIInChI=1S/C19H19N3O2/c1-4-22(5-2)17-11-18-13(6-9-19(23)24-18)10-15(17)16-8-7-14(12-20)21(16)3/h6-11H,4-5H2,1-3H3
InChIKeyKQOPRUXRGLXURF-UHFFFAOYSA-N
XLogP3.52
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile (CID 102313488) is 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile is CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1C.
What is the InChIKey of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is KQOPRUXRGLXURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-4-22(5-2)17-11-18-13(6-9-19(23)24-18)10-15(17)16-8-7-14(12-20)21(16)3/h6-11H,4-5H2,1-3H3.
What are the key properties of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile?
5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 102313488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).