bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone

C13H16N2O — CID 119030521

IUPACbis(3,4-dimethyl-1H-pyrrol-2-yl)methanone
SMILESCc1c[nH]c(C(=O)c2[nH]cc(C)c2C)c1C
InChIInChI=1S/C13H16N2O/c1-7-5-14-11(9(7)3)13(16)12-10(4)8(2)6-15-12/h5-6,14-15H,1-4H3
InChIKeyWOIWQBOBZRIICV-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.81
Rot. Bonds2

About bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone

bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone (PubChem CID 119030521) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Namebis(3,4-dimethyl-1H-pyrrol-2-yl)methanone
PubChem CID119030521
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Namebis(3,4-dimethyl-1H-pyrrol-2-yl)methanone
SMILESCc1c[nH]c(C(=O)c2[nH]cc(C)c2C)c1C
InChIInChI=1S/C13H16N2O/c1-7-5-14-11(9(7)3)13(16)12-10(4)8(2)6-15-12/h5-6,14-15H,1-4H3
InChIKeyWOIWQBOBZRIICV-UHFFFAOYSA-N
XLogP2.81
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone (CID 119030521) is bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone is Cc1c[nH]c(C(=O)c2[nH]cc(C)c2C)c1C.
What is the InChIKey of bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone?
The InChIKey is WOIWQBOBZRIICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-7-5-14-11(9(7)3)13(16)12-10(4)8(2)6-15-12/h5-6,14-15H,1-4H3.
What are the key properties of bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone?
bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone has a molecular weight of 216.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 119030521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).