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

C20H21N3O2 — CID 134141982

IUPAC5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1CC
InChIInChI=1S/C20H21N3O2/c1-4-22(5-2)18-12-19-14(7-10-20(24)25-19)11-16(18)17-9-8-15(13-21)23(17)6-3/h7-12H,4-6H2,1-3H3
InChIKeyWMUFTJZTXOUUGZ-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.00
Rot. Bonds5

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

5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile (PubChem CID 134141982) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile
PubChem CID134141982
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1CC
InChIInChI=1S/C20H21N3O2/c1-4-22(5-2)18-12-19-14(7-10-20(24)25-19)11-16(18)17-9-8-15(13-21)23(17)6-3/h7-12H,4-6H2,1-3H3
InChIKeyWMUFTJZTXOUUGZ-UHFFFAOYSA-N
XLogP4.00
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.00
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-ethylpyrrole-2-carbonitrile?
The IUPAC name of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile (CID 134141982) is 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile is CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1CC.
What is the InChIKey of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile?
The InChIKey is WMUFTJZTXOUUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-4-22(5-2)18-12-19-14(7-10-20(24)25-19)11-16(18)17-9-8-15(13-21)23(17)6-3/h7-12H,4-6H2,1-3H3.
What are the key properties of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile?
5-[7-(diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 4.00, 5 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-ethylpyrrole-2-carbonitrile is sourced from PubChem (CID 134141982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).