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

C21H20N2O2 — CID 134145227

IUPAC1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1CC1CCCCC1
InChIInChI=1S/C21H20N2O2/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/h6-12,15H,1-5,14H2
InChIKeyBANOSSDEIHMRKA-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.71
Rot. Bonds3

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

1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 134145227) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID134145227
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1CC1CCCCC1
InChIInChI=1S/C21H20N2O2/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/h6-12,15H,1-5,14H2
InChIKeyBANOSSDEIHMRKA-UHFFFAOYSA-N
XLogP4.71
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.71
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

N-{2-[2-(3-cyano-phenyl)-5-(4-phenoxy-phenyl)-pyrrol-1-yl]-acetyl}-guanidine
CID 44447357
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-(Naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134137415
1-Ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134138731
5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile
CID 134139128
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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 134145227) is 1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is BANOSSDEIHMRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/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/h6-12,15H,1-5,14H2.
What are the key properties of 1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 332.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134145227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).