(4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone

C13H18ClNO — CID 173179763

IUPAC(4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CCC(C)N1C(=O)C1=CC=C(Cl)CC1
InChIInChI=1S/C13H18ClNO/c1-9-3-4-10(2)15(9)13(16)11-5-7-12(14)8-6-11/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyNIQUTIQBQTVQLH-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.23
Rot. Bonds1

About (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone

(4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone (PubChem CID 173179763) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone
PubChem CID173179763
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CCC(C)N1C(=O)C1=CC=C(Cl)CC1
InChIInChI=1S/C13H18ClNO/c1-9-3-4-10(2)15(9)13(16)11-5-7-12(14)8-6-11/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyNIQUTIQBQTVQLH-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone (CID 173179763) is (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone is CC1CCC(C)N1C(=O)C1=CC=C(Cl)CC1.
What is the InChIKey of (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is NIQUTIQBQTVQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-3-4-10(2)15(9)13(16)11-5-7-12(14)8-6-11/h5,7,9-10H,3-4,6,8H2,1-2H3.
What are the key properties of (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone?
(4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 239.75 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorocyclohexa-1,3-dien-1-yl)-(2,5-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 173179763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).