bis(1-methylpyrrol-3-yl)methanone

C11H12N2O — CID 21485086

IUPACbis(1-methylpyrrol-3-yl)methanone
SMILESCn1ccc(C(=O)c2ccn(C)c2)c1
InChIInChI=1S/C11H12N2O/c1-12-5-3-9(7-12)11(14)10-4-6-13(2)8-10/h3-8H,1-2H3
InChIKeyKCKXITCXIBVSAP-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.59
Rot. Bonds2

About bis(1-methylpyrrol-3-yl)methanone

bis(1-methylpyrrol-3-yl)methanone (PubChem CID 21485086) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is bis(1-methylpyrrol-3-yl)methanone.

Molecular Properties

Compound Namebis(1-methylpyrrol-3-yl)methanone
PubChem CID21485086
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Namebis(1-methylpyrrol-3-yl)methanone
SMILESCn1ccc(C(=O)c2ccn(C)c2)c1
InChIInChI=1S/C11H12N2O/c1-12-5-3-9(7-12)11(14)10-4-6-13(2)8-10/h3-8H,1-2H3
InChIKeyKCKXITCXIBVSAP-UHFFFAOYSA-N
XLogP1.59
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(1-methylpyrrol-3-yl)methanone?
The IUPAC name of bis(1-methylpyrrol-3-yl)methanone (CID 21485086) is bis(1-methylpyrrol-3-yl)methanone.
What is the SMILES notation for bis(1-methylpyrrol-3-yl)methanone?
The canonical SMILES for bis(1-methylpyrrol-3-yl)methanone is Cn1ccc(C(=O)c2ccn(C)c2)c1.
What is the InChIKey of bis(1-methylpyrrol-3-yl)methanone?
The InChIKey is KCKXITCXIBVSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-12-5-3-9(7-12)11(14)10-4-6-13(2)8-10/h3-8H,1-2H3.
What are the key properties of bis(1-methylpyrrol-3-yl)methanone?
bis(1-methylpyrrol-3-yl)methanone has a molecular weight of 188.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylpyrrol-3-yl)methanone is sourced from PubChem (CID 21485086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).