3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile

C20H18N2O2 — CID 56594347

IUPAC3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1cccc(C#N)c1
InChIInChI=1S/C20H18N2O2/c1-3-22(4-2)18-12-19-16(8-9-20(23)24-19)11-17(18)15-7-5-6-14(10-15)13-21/h5-12H,3-4H2,1-2H3
InChIKeyOIRVUCBYEYWFLP-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.18
Rot. Bonds4

About 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile

3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile (PubChem CID 56594347) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile
PubChem CID56594347
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1cccc(C#N)c1
InChIInChI=1S/C20H18N2O2/c1-3-22(4-2)18-12-19-16(8-9-20(23)24-19)11-17(18)15-7-5-6-14(10-15)13-21/h5-12H,3-4H2,1-2H3
InChIKeyOIRVUCBYEYWFLP-UHFFFAOYSA-N
XLogP4.18
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile?
The IUPAC name of 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile (CID 56594347) is 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile.
What is the SMILES notation for 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile?
The canonical SMILES for 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile is CCN(CC)c1cc2oc(=O)ccc2cc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile?
The InChIKey is OIRVUCBYEYWFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-3-22(4-2)18-12-19-16(8-9-20(23)24-19)11-17(18)15-7-5-6-14(10-15)13-21/h5-12H,3-4H2,1-2H3.
What are the key properties of 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile?
3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(diethylamino)-2-oxochromen-6-yl]benzonitrile is sourced from PubChem (CID 56594347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).