1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one

C13H21NO — CID 159912074

IUPAC1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one
SMILESCC1=C(C)C(CC(=O)CC(C)(C)C)=NC1
InChIInChI=1S/C13H21NO/c1-9-8-14-12(10(9)2)6-11(15)7-13(3,4)5/h6-8H2,1-5H3
InChIKeySICYSPPTLWDXFH-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.17
Rot. Bonds3

About 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one

1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one (PubChem CID 159912074) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one
PubChem CID159912074
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one
SMILESCC1=C(C)C(CC(=O)CC(C)(C)C)=NC1
InChIInChI=1S/C13H21NO/c1-9-8-14-12(10(9)2)6-11(15)7-13(3,4)5/h6-8H2,1-5H3
InChIKeySICYSPPTLWDXFH-UHFFFAOYSA-N
XLogP3.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one (CID 159912074) is 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one is CC1=C(C)C(CC(=O)CC(C)(C)C)=NC1.
What is the InChIKey of 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one?
The InChIKey is SICYSPPTLWDXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-9-8-14-12(10(9)2)6-11(15)7-13(3,4)5/h6-8H2,1-5H3.
What are the key properties of 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one?
1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one has a molecular weight of 207.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 159912074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).