4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile

C15H12N4O — CID 1207843

IUPAC4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)c(C(=O)c2ccccc2)n1CC#N
InChIInChI=1S/C15H12N4O/c1-10-12(9-17)13(18)14(19(10)8-7-16)15(20)11-5-3-2-4-6-11/h2-6H,8,18H2,1H3
InChIKeyGGFCJJXETZODPT-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.00
Rot. Bonds3

About 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile

4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile (PubChem CID 1207843) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile
PubChem CID1207843
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)c(C(=O)c2ccccc2)n1CC#N
InChIInChI=1S/C15H12N4O/c1-10-12(9-17)13(18)14(19(10)8-7-16)15(20)11-5-3-2-4-6-11/h2-6H,8,18H2,1H3
InChIKeyGGFCJJXETZODPT-UHFFFAOYSA-N
XLogP2.00
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile?
The IUPAC name of 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile (CID 1207843) is 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile?
The canonical SMILES for 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1CC#N.
What is the InChIKey of 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile?
The InChIKey is GGFCJJXETZODPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c1-10-12(9-17)13(18)14(19(10)8-7-16)15(20)11-5-3-2-4-6-11/h2-6H,8,18H2,1H3.
What are the key properties of 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile?
4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile has a molecular weight of 264.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-1-(cyanomethyl)-2-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 1207843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).