4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile

C18H16N2O2 — CID 15748996

IUPAC4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile
SMILESCC(=O)c1cccn1C1=CC(C)(C)Oc2ccc(C#N)cc21
InChIInChI=1S/C18H16N2O2/c1-12(21)15-5-4-8-20(15)16-10-18(2,3)22-17-7-6-13(11-19)9-14(16)17/h4-10H,1-3H3
InChIKeyRQHQHPLDFVKGLR-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.62
Rot. Bonds2

About 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile

4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile (PubChem CID 15748996) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile.

Molecular Properties

Compound Name4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile
PubChem CID15748996
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile
SMILESCC(=O)c1cccn1C1=CC(C)(C)Oc2ccc(C#N)cc21
InChIInChI=1S/C18H16N2O2/c1-12(21)15-5-4-8-20(15)16-10-18(2,3)22-17-7-6-13(11-19)9-14(16)17/h4-10H,1-3H3
InChIKeyRQHQHPLDFVKGLR-UHFFFAOYSA-N
XLogP3.62
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile?
The IUPAC name of 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile (CID 15748996) is 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile.
What is the SMILES notation for 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile?
The canonical SMILES for 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile is CC(=O)c1cccn1C1=CC(C)(C)Oc2ccc(C#N)cc21.
What is the InChIKey of 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile?
The InChIKey is RQHQHPLDFVKGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-12(21)15-5-4-8-20(15)16-10-18(2,3)22-17-7-6-13(11-19)9-14(16)17/h4-10H,1-3H3.
What are the key properties of 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile?
4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile has a molecular weight of 292.34 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile is sourced from PubChem (CID 15748996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).