2-(chloromethyl)cyclopenta-1,3-diene

C6H6Cl- — CID 12547293

IUPAC2-(chloromethyl)cyclopenta-1,3-diene
SMILESClCc1cc[cH-]c1
InChIInChI=1S/C6H6Cl/c7-5-6-3-1-2-4-6/h1-4H,5H2/q-1
InChIKeyXIIGBSABKLYLPK-UHFFFAOYSA-N
MW113.57 g/mol
LogP2.14
Rot. Bonds1

About 2-(chloromethyl)cyclopenta-1,3-diene

2-(chloromethyl)cyclopenta-1,3-diene (PubChem CID 12547293) has the molecular formula C6H6Cl- and a molecular weight of 113.57 g/mol. Its IUPAC name is 2-(chloromethyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name2-(chloromethyl)cyclopenta-1,3-diene
PubChem CID12547293
Molecular FormulaC6H6Cl-
Molecular Weight113.57 g/mol
Exact Mass113.02
IUPAC Name2-(chloromethyl)cyclopenta-1,3-diene
SMILESClCc1cc[cH-]c1
InChIInChI=1S/C6H6Cl/c7-5-6-3-1-2-4-6/h1-4H,5H2/q-1
InChIKeyXIIGBSABKLYLPK-UHFFFAOYSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.57
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis(chloromethyl)pyrene
CID 139627450
tris[4-(chloromethyl)phenyl]phosphane
CID 139967908
chloromethylbenzene;ruthenium
CID 161305198
chloromethylbenzene;methane
CID 174969037
CID 18435300
CID 18435300
2,7-bis(chloromethyl)phenanthrene
CID 139627451
CID 59510583
CID 59510583
lithium 2-methylcyclopenta-1,3-diene
CID 23687705
chloromethylbenzene;1,2-dichloroethane
CID 160867492
[4-(chloromethyl)phenyl]methylphosphane
CID 134463930
bis(cyclopenta-1,4-dien-1-yl(diphenyl)phosphane);iron(2+);trichloropalladium
CID 131739839
chloromethylbenzene;formaldehyde
CID 157080705

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)cyclopenta-1,3-diene?
The IUPAC name of 2-(chloromethyl)cyclopenta-1,3-diene (CID 12547293) is 2-(chloromethyl)cyclopenta-1,3-diene.
What is the SMILES notation for 2-(chloromethyl)cyclopenta-1,3-diene?
The canonical SMILES for 2-(chloromethyl)cyclopenta-1,3-diene is ClCc1cc[cH-]c1.
What is the InChIKey of 2-(chloromethyl)cyclopenta-1,3-diene?
The InChIKey is XIIGBSABKLYLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl/c7-5-6-3-1-2-4-6/h1-4H,5H2/q-1.
What are the key properties of 2-(chloromethyl)cyclopenta-1,3-diene?
2-(chloromethyl)cyclopenta-1,3-diene has a molecular weight of 113.57 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)cyclopenta-1,3-diene is sourced from PubChem (CID 12547293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).