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

C20H18N4O2 — CID 134136082

IUPAC1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1CC#N
InChIInChI=1S/C20H18N4O2/c1-3-23(4-2)18-12-19-14(5-8-20(25)26-19)11-16(18)17-7-6-15(13-22)24(17)10-9-21/h5-8,11-12H,3-4,10H2,1-2H3
InChIKeyBYSZGDCMOGZWSE-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.50
Rot. Bonds5

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

1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile (PubChem CID 134136082) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile
PubChem CID134136082
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1CC#N
InChIInChI=1S/C20H18N4O2/c1-3-23(4-2)18-12-19-14(5-8-20(25)26-19)11-16(18)17-7-6-15(13-22)24(17)10-9-21/h5-8,11-12H,3-4,10H2,1-2H3
InChIKeyBYSZGDCMOGZWSE-UHFFFAOYSA-N
XLogP3.50
TPSA85.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile (CID 134136082) is 1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile is CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)n1CC#N.
What is the InChIKey of 1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile?
The InChIKey is BYSZGDCMOGZWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-3-23(4-2)18-12-19-14(5-8-20(25)26-19)11-16(18)17-7-6-15(13-22)24(17)10-9-21/h5-8,11-12H,3-4,10H2,1-2H3.
What are the key properties of 1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile?
1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile is sourced from PubChem (CID 134136082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).