3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C9H9Cl — CID 11804968

IUPAC3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESClCc1ccc2c(c1)CC2
InChIInChI=1S/C9H9Cl/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5H,3-4,6H2
InChIKeyFYKNVCZCLNRURQ-UHFFFAOYSA-N
MW152.62 g/mol
LogP2.52
Rot. Bonds1

About 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 11804968) has the molecular formula C9H9Cl and a molecular weight of 152.62 g/mol. Its IUPAC name is 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID11804968
Molecular FormulaC9H9Cl
Molecular Weight152.62 g/mol
Exact Mass152.04
IUPAC Name3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESClCc1ccc2c(c1)CC2
InChIInChI=1S/C9H9Cl/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5H,3-4,6H2
InChIKeyFYKNVCZCLNRURQ-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.62
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 121258439
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 19914431
3-propylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 59134563
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
5-(4-chlorobutyl)-2,3-dihydro-1H-indene
CID 64514679
7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane
CID 90773598
5,6,7,8-tetrahydronaphthalen-2-ylmethanamine;hydrochloride
CID 18993882
N-(chloromethyl)-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 115263460
5-(3-chloro-2-methylpropyl)-2,3-dihydro-1H-indene
CID 66034063
CID 147061074
CID 147061074
6-(2-chloropropyl)-1,2,3,4-tetrahydronaphthalene
CID 82255501
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 11804968) is 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is ClCc1ccc2c(c1)CC2.
What is the InChIKey of 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is FYKNVCZCLNRURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5H,3-4,6H2.
What are the key properties of 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 152.62 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 11804968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).