4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile

C18H17N3O — CID 153386757

IUPAC4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile
SMILESC#N.Cc1ccc(C(=O)C2CCC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O.CHN/c1-12-5-10-16(17(20)14-3-2-4-14)19(12)15-8-6-13(11-18)7-9-15;1-2/h5-10,14H,2-4H2,1H3;1H
InChIKeyXDIGYBBKYYYYHR-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.78
Rot. Bonds3

About 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile

4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile (PubChem CID 153386757) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile.

Molecular Properties

Compound Name4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile
PubChem CID153386757
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile
SMILESC#N.Cc1ccc(C(=O)C2CCC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O.CHN/c1-12-5-10-16(17(20)14-3-2-4-14)19(12)15-8-6-13(11-18)7-9-15;1-2/h5-10,14H,2-4H2,1H3;1H
InChIKeyXDIGYBBKYYYYHR-UHFFFAOYSA-N
XLogP3.78
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile?
The IUPAC name of 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile (CID 153386757) is 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile.
What is the SMILES notation for 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile?
The canonical SMILES for 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile is C#N.Cc1ccc(C(=O)C2CCC2)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile?
The InChIKey is XDIGYBBKYYYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O.CHN/c1-12-5-10-16(17(20)14-3-2-4-14)19(12)15-8-6-13(11-18)7-9-15;1-2/h5-10,14H,2-4H2,1H3;1H.
What are the key properties of 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile?
4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile has a molecular weight of 291.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile is sourced from PubChem (CID 153386757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).