3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one

C13H19NO — CID 57106880

IUPAC3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(C2N=CCC2(C)C)CCCC1=O
InChIInChI=1S/C13H19NO/c1-9-10(5-4-6-11(9)15)12-13(2,3)7-8-14-12/h8,12H,4-7H2,1-3H3
InChIKeyGKZYRYMMZXSCMD-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.93
Rot. Bonds1

About 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one

3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 57106880) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID57106880
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C(C2N=CCC2(C)C)CCCC1=O
InChIInChI=1S/C13H19NO/c1-9-10(5-4-6-11(9)15)12-13(2,3)7-8-14-12/h8,12H,4-7H2,1-3H3
InChIKeyGKZYRYMMZXSCMD-UHFFFAOYSA-N
XLogP2.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one (CID 57106880) is 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one is CC1=C(C2N=CCC2(C)C)CCCC1=O.
What is the InChIKey of 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is GKZYRYMMZXSCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-9-10(5-4-6-11(9)15)12-13(2,3)7-8-14-12/h8,12H,4-7H2,1-3H3.
What are the key properties of 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one?
3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 57106880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).