2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile

C20H16N2O — CID 86148895

IUPAC2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile
SMILESCc1ccc(C(=O)c2cc(CC#N)n(-c3ccccc3)c2)cc1
InChIInChI=1S/C20H16N2O/c1-15-7-9-16(10-8-15)20(23)17-13-19(11-12-21)22(14-17)18-5-3-2-4-6-18/h2-10,13-14H,11H2,1H3
InChIKeyLAHAVJCRCURGQB-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.08
Rot. Bonds4

About 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile

2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile (PubChem CID 86148895) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile
PubChem CID86148895
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile
SMILESCc1ccc(C(=O)c2cc(CC#N)n(-c3ccccc3)c2)cc1
InChIInChI=1S/C20H16N2O/c1-15-7-9-16(10-8-15)20(23)17-13-19(11-12-21)22(14-17)18-5-3-2-4-6-18/h2-10,13-14H,11H2,1H3
InChIKeyLAHAVJCRCURGQB-UHFFFAOYSA-N
XLogP4.08
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile (CID 86148895) is 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile is Cc1ccc(C(=O)c2cc(CC#N)n(-c3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile?
The InChIKey is LAHAVJCRCURGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c1-15-7-9-16(10-8-15)20(23)17-13-19(11-12-21)22(14-17)18-5-3-2-4-6-18/h2-10,13-14H,11H2,1H3.
What are the key properties of 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile?
2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile has a molecular weight of 300.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylbenzoyl)-1-phenylpyrrol-2-yl]acetonitrile is sourced from PubChem (CID 86148895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).