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

C18H17N3O2 — CID 134139128

IUPAC5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)[nH]1
InChIInChI=1S/C18H17N3O2/c1-3-21(4-2)16-10-17-12(5-8-18(22)23-17)9-14(16)15-7-6-13(11-19)20-15/h5-10,20H,3-4H2,1-2H3
InChIKeyHXEBJDKQYNWBEW-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.51
Rot. Bonds4

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

5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 134139128) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile
PubChem CID134139128
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)[nH]1
InChIInChI=1S/C18H17N3O2/c1-3-21(4-2)16-10-17-12(5-8-18(22)23-17)9-14(16)15-7-6-13(11-19)20-15/h5-10,20H,3-4H2,1-2H3
InChIKeyHXEBJDKQYNWBEW-UHFFFAOYSA-N
XLogP3.51
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile (CID 134139128) is 5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile is CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)[nH]1.
What is the InChIKey of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is HXEBJDKQYNWBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-21(4-2)16-10-17-12(5-8-18(22)23-17)9-14(16)15-7-6-13(11-19)20-15/h5-10,20H,3-4H2,1-2H3.
What are the key properties of 5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile?
5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 307.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 134139128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).