1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile

C22H13N3O2 — CID 134148099

IUPAC1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(Cn2c(C#N)ccc2-c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C22H13N3O2/c23-12-15-1-3-16(4-2-15)14-25-19(13-24)7-8-20(25)17-5-9-21-18(11-17)6-10-22(26)27-21/h1-11H,14H2
InChIKeyGXKNDUSVKJMGRL-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.05
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile

1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 134148099) has the molecular formula C22H13N3O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID134148099
Molecular FormulaC22H13N3O2
Molecular Weight351.37 g/mol
Exact Mass351.10
IUPAC Name1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(Cn2c(C#N)ccc2-c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C22H13N3O2/c23-12-15-1-3-16(4-2-15)14-25-19(13-24)7-8-20(25)17-5-9-21-18(11-17)6-10-22(26)27-21/h1-11H,14H2
InChIKeyGXKNDUSVKJMGRL-UHFFFAOYSA-N
XLogP4.05
TPSA82.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 134148099) is 1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is N#Cc1ccc(Cn2c(C#N)ccc2-c2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is GXKNDUSVKJMGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O2/c23-12-15-1-3-16(4-2-15)14-25-19(13-24)7-8-20(25)17-5-9-21-18(11-17)6-10-22(26)27-21/h1-11H,14H2.
What are the key properties of 1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 351.37 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134148099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).