7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

C16H20ClNO — CID 66394444

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1Cc2ccccc21)N1CCCC1CCCCl
InChIInChI=1S/C16H20ClNO/c17-9-3-6-13-7-4-10-18(13)16(19)15-11-12-5-1-2-8-14(12)15/h1-2,5,8,13,15H,3-4,6-7,9-11H2
InChIKeyRZXMPMLARJIDQI-UHFFFAOYSA-N
MW277.79 g/mol
LogP3.34
Rot. Bonds4

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (PubChem CID 66394444) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
PubChem CID66394444
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1Cc2ccccc21)N1CCCC1CCCCl
InChIInChI=1S/C16H20ClNO/c17-9-3-6-13-7-4-10-18(13)16(19)15-11-12-5-1-2-8-14(12)15/h1-2,5,8,13,15H,3-4,6-7,9-11H2
InChIKeyRZXMPMLARJIDQI-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
CID 63591261
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106894184
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 63395719
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853
ethyl 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)pyrrolidine-2-carboxylate
CID 66396737
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 63396360
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63396407
[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922712
[2-(3-chloropropyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 104622730
2,3-dihydro-1H-inden-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54377731
[2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 55185740

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (CID 66394444) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is O=C(C1Cc2ccccc21)N1CCCC1CCCCl.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The InChIKey is RZXMPMLARJIDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c17-9-3-6-13-7-4-10-18(13)16(19)15-11-12-5-1-2-8-14(12)15/h1-2,5,8,13,15H,3-4,6-7,9-11H2.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone has a molecular weight of 277.79 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66394444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).