(4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone

C17H19NO — CID 143702960

IUPAC(4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(C2=CCCC=C2)cc1)N1CCCC1
InChIInChI=1S/C17H19NO/c19-17(18-12-4-5-13-18)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h2,6-11H,1,3-5,12-13H2
InChIKeyWWVHYZAEAVXGPU-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.66
Rot. Bonds2

About (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone

(4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 143702960) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID143702960
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name(4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(C2=CCCC=C2)cc1)N1CCCC1
InChIInChI=1S/C17H19NO/c19-17(18-12-4-5-13-18)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h2,6-11H,1,3-5,12-13H2
InChIKeyWWVHYZAEAVXGPU-UHFFFAOYSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(2-cyclohexa-1,5-dien-1-yl-4-methylquinazolin-7-yl)-piperidin-1-ylmethanone
CID 178088559
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228856
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone (CID 143702960) is (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone is O=C(c1ccc(C2=CCCC=C2)cc1)N1CCCC1.
What is the InChIKey of (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is WWVHYZAEAVXGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c19-17(18-12-4-5-13-18)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h2,6-11H,1,3-5,12-13H2.
What are the key properties of (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone?
(4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 253.34 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 143702960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).