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

C21H14N2O2 — CID 134149827

IUPAC1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccccc1
InChIInChI=1S/C21H14N2O2/c22-13-18-8-9-19(23(18)14-15-4-2-1-3-5-15)16-6-10-20-17(12-16)7-11-21(24)25-20/h1-12H,14H2
InChIKeyYUDLUCITGSGNRY-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.18
Rot. Bonds3

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

1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 134149827) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID134149827
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccccc1
InChIInChI=1S/C21H14N2O2/c22-13-18-8-9-19(23(18)14-15-4-2-1-3-5-15)16-6-10-20-17(12-16)7-11-21(24)25-20/h1-12H,14H2
InChIKeyYUDLUCITGSGNRY-UHFFFAOYSA-N
XLogP4.18
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
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 1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 134149827) is 1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is YUDLUCITGSGNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2/c22-13-18-8-9-19(23(18)14-15-4-2-1-3-5-15)16-6-10-20-17(12-16)7-11-21(24)25-20/h1-12H,14H2.
What are the key properties of 1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 326.36 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134149827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).