1-(trichloromethyl)cyclopenta-1,3-diene

C6H5Cl3 — CID 12651596

IUPAC1-(trichloromethyl)cyclopenta-1,3-diene
SMILESClC(Cl)(Cl)C1=CC=CC1
InChIInChI=1S/C6H5Cl3/c7-6(8,9)5-3-1-2-4-5/h1-3H,4H2
InChIKeyHNLSABZFFLOCFS-UHFFFAOYSA-N
MW183.47 g/mol
LogP3.24
Rot. Bonds

About 1-(trichloromethyl)cyclopenta-1,3-diene

1-(trichloromethyl)cyclopenta-1,3-diene (PubChem CID 12651596) has the molecular formula C6H5Cl3 and a molecular weight of 183.47 g/mol. Its IUPAC name is 1-(trichloromethyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(trichloromethyl)cyclopenta-1,3-diene
PubChem CID12651596
Molecular FormulaC6H5Cl3
Molecular Weight183.47 g/mol
Exact Mass181.95
IUPAC Name1-(trichloromethyl)cyclopenta-1,3-diene
SMILESClC(Cl)(Cl)C1=CC=CC1
InChIInChI=1S/C6H5Cl3/c7-6(8,9)5-3-1-2-4-5/h1-3H,4H2
InChIKeyHNLSABZFFLOCFS-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.47
LogP ≤ 53.24
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

Dichlorofulvene
CID 45090402
2-Chloro-3-(chloromethylene)cyclopentene
CID 129812606
1,3-Cyclopentadiene, 1-(chloromethyl)-
CID 12547296
5-(Trichloromethyl)cyclohexa-1,3-diene
CID 12632799
1-(Dichloromethyl)cyclopenta-1,3-diene
CID 12651594
5-(Dichloromethylidene)cyclopenta-1,3-diene
CID 12651606
1-Chloro-4-methylcyclopenta-1,3-diene
CID 15148891
1-(Trichloromethyl)cyclohexa-1,3-diene
CID 20027764
5,5-Dichloro-2-methylcyclohexa-1,3-diene
CID 20627459
1-(1,2,2,2-Tetrachloroethyl)cyclopenta-1,3-diene
CID 21563991
1,5-Dichloro-6-methylidenecyclohexa-1,3-diene
CID 53695072
2-(2-Chloroethyl)cyclopenta-1,3-diene
CID 53929616

Frequently Asked Questions

What is the IUPAC name of 1-(trichloromethyl)cyclopenta-1,3-diene?
The IUPAC name of 1-(trichloromethyl)cyclopenta-1,3-diene (CID 12651596) is 1-(trichloromethyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-(trichloromethyl)cyclopenta-1,3-diene?
The canonical SMILES for 1-(trichloromethyl)cyclopenta-1,3-diene is ClC(Cl)(Cl)C1=CC=CC1.
What is the InChIKey of 1-(trichloromethyl)cyclopenta-1,3-diene?
The InChIKey is HNLSABZFFLOCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3/c7-6(8,9)5-3-1-2-4-5/h1-3H,4H2.
What are the key properties of 1-(trichloromethyl)cyclopenta-1,3-diene?
1-(trichloromethyl)cyclopenta-1,3-diene has a molecular weight of 183.47 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trichloromethyl)cyclopenta-1,3-diene is sourced from PubChem (CID 12651596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).