7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone

C16H20ClNO — CID 106839103

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
SMILESCC(Cl)C1CCN(C(=O)C2Cc3ccccc32)CC1
InChIInChI=1S/C16H20ClNO/c1-11(17)12-6-8-18(9-7-12)16(19)15-10-13-4-2-3-5-14(13)15/h2-5,11-12,15H,6-10H2,1H3
InChIKeyPQRRYZAGSQOMMN-UHFFFAOYSA-N
MW277.79 g/mol
LogP3.19
Rot. Bonds2

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone (PubChem CID 106839103) 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-[4-(1-chloroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
PubChem CID106839103
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
SMILESCC(Cl)C1CCN(C(=O)C2Cc3ccccc32)CC1
InChIInChI=1S/C16H20ClNO/c1-11(17)12-6-8-18(9-7-12)16(19)15-10-13-4-2-3-5-14(13)15/h2-5,11-12,15H,6-10H2,1H3
InChIKeyPQRRYZAGSQOMMN-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80677432
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66395557
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperidin-4-one
CID 66395152
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546555
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine
CID 106838163
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[3-methyl-4-(propylamino)piperidin-1-yl]methanone
CID 114498711
(3-amino-3-ethylazetidin-1-yl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66394637
[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 63594980
1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 95777136
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580377
3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid
CID 66396669
(4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134062077

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone (CID 106839103) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone is CC(Cl)C1CCN(C(=O)C2Cc3ccccc32)CC1.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The InChIKey is PQRRYZAGSQOMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-11(17)12-6-8-18(9-7-12)16(19)15-10-13-4-2-3-5-14(13)15/h2-5,11-12,15H,6-10H2,1H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone has a molecular weight of 277.79 g/mol, XLogP of 3.19, 2 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-[4-(1-chloroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 106839103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).