1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile

C25H16N2O2 — CID 134137415

IUPAC1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccc2ccccc2c1
InChIInChI=1S/C25H16N2O2/c26-15-22-9-10-23(20-7-11-24-21(14-20)8-12-25(28)29-24)27(22)16-17-5-6-18-3-1-2-4-19(18)13-17/h1-14H,16H2
InChIKeyWRAPMDVSJRJPJW-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.33
Rot. Bonds3

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

1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 134137415) has the molecular formula C25H16N2O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID134137415
Molecular FormulaC25H16N2O2
Molecular Weight376.42 g/mol
Exact Mass376.12
IUPAC Name1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccc2ccccc2c1
InChIInChI=1S/C25H16N2O2/c26-15-22-9-10-23(20-7-11-24-21(14-20)8-12-25(28)29-24)27(22)16-17-5-6-18-3-1-2-4-19(18)13-17/h1-14H,16H2
InChIKeyWRAPMDVSJRJPJW-UHFFFAOYSA-N
XLogP5.33
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile
CID 53379593
1-Methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 56589542
5-[7-(Diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile
CID 102313488
1-Hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 132578539
5-(7-Methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile
CID 132578540
1-(Cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile
CID 134136082
1-Ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134138731
1-(Cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134139595
1-[(4-Cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134141921
5-[7-(Diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile
CID 134141982
1-[(4-Fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134145032
1-(Cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134145227

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 134137415) is 1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccc2ccccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is WRAPMDVSJRJPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O2/c26-15-22-9-10-23(20-7-11-24-21(14-20)8-12-25(28)29-24)27(22)16-17-5-6-18-3-1-2-4-19(18)13-17/h1-14H,16H2.
What are the key properties of 1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 376.42 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134137415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).