5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile

C14H8N2O2 — CID 53379593

IUPAC5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)[nH]1
InChIInChI=1S/C14H8N2O2/c15-8-11-3-4-12(16-11)9-1-5-13-10(7-9)2-6-14(17)18-13/h1-7,16H
InChIKeyTUKRWKJJSRKXRW-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.66
Rot. Bonds1

About 5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile

5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile (PubChem CID 53379593) has the molecular formula C14H8N2O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile
PubChem CID53379593
Molecular FormulaC14H8N2O2
Molecular Weight236.23 g/mol
Exact Mass236.06
IUPAC Name5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)[nH]1
InChIInChI=1S/C14H8N2O2/c15-8-11-3-4-12(16-11)9-1-5-13-10(7-9)2-6-14(17)18-13/h1-7,16H
InChIKeyTUKRWKJJSRKXRW-UHFFFAOYSA-N
XLogP2.66
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile (CID 53379593) is 5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile is N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)[nH]1.
What is the InChIKey of 5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile?
The InChIKey is TUKRWKJJSRKXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2/c15-8-11-3-4-12(16-11)9-1-5-13-10(7-9)2-6-14(17)18-13/h1-7,16H.
What are the key properties of 5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile?
5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile has a molecular weight of 236.23 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 53379593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).