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

C11H17NO — CID 170135963

IUPAC1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one
SMILESCC1=NCC(C)=C1C(=O)C(C)(C)C
InChIInChI=1S/C11H17NO/c1-7-6-12-8(2)9(7)10(13)11(3,4)5/h6H2,1-5H3
InChIKeyNBYGSJGZTDPNQS-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.39
Rot. Bonds1

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

1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 170135963) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one
PubChem CID170135963
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one
SMILESCC1=NCC(C)=C1C(=O)C(C)(C)C
InChIInChI=1S/C11H17NO/c1-7-6-12-8(2)9(7)10(13)11(3,4)5/h6H2,1-5H3
InChIKeyNBYGSJGZTDPNQS-UHFFFAOYSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one (CID 170135963) is 1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one is CC1=NCC(C)=C1C(=O)C(C)(C)C.
What is the InChIKey of 1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is NBYGSJGZTDPNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-7-6-12-8(2)9(7)10(13)11(3,4)5/h6H2,1-5H3.
What are the key properties of 1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one?
1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 179.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170135963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).