6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one

C13H19NO — CID 18320335

IUPAC6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(CN2C=CCC2)C1
InChIInChI=1S/C13H19NO/c1-13(2)6-5-12(15)11(9-13)10-14-7-3-4-8-14/h3,5-7,11H,4,8-10H2,1-2H3
InChIKeyPWZLXVVZQPKHNX-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.38
Rot. Bonds2

About 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one

6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320335) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320335
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(CN2C=CCC2)C1
InChIInChI=1S/C13H19NO/c1-13(2)6-5-12(15)11(9-13)10-14-7-3-4-8-14/h3,5-7,11H,4,8-10H2,1-2H3
InChIKeyPWZLXVVZQPKHNX-UHFFFAOYSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one (CID 18320335) is 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one is CC1(C)C=CC(=O)C(CN2C=CCC2)C1.
What is the InChIKey of 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is PWZLXVVZQPKHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-13(2)6-5-12(15)11(9-13)10-14-7-3-4-8-14/h3,5-7,11H,4,8-10H2,1-2H3.
What are the key properties of 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydropyrrol-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).