2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid

C7H8Cl2O2 — CID 76520107

IUPAC2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CC1C(Cl)Cl
InChIInChI=1S/C7H8Cl2O2/c8-6(9)4-2-1-3-5(4)7(10)11/h1-2,4-6H,3H2,(H,10,11)
InChIKeyNIDLTMZKEAVAMQ-UHFFFAOYSA-N
MW195.04 g/mol
LogP2.07
Rot. Bonds2

About 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid

2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid (PubChem CID 76520107) has the molecular formula C7H8Cl2O2 and a molecular weight of 195.04 g/mol. Its IUPAC name is 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid
PubChem CID76520107
Molecular FormulaC7H8Cl2O2
Molecular Weight195.04 g/mol
Exact Mass193.99
IUPAC Name2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CC1C(Cl)Cl
InChIInChI=1S/C7H8Cl2O2/c8-6(9)4-2-1-3-5(4)7(10)11/h1-2,4-6H,3H2,(H,10,11)
InChIKeyNIDLTMZKEAVAMQ-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.04
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
CID 12609373
(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid
CID 70124852
(1S,6S)-6-aminocyclohex-3-ene-1-carboxylic acid
CID 7015734
bicyclo[3.2.1]oct-2-ene-6-carboxylic acid
CID 45084765
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
(1R,6S)-6-aminocyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 2734694
(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 71355610
(6S)-6-formylcyclohex-3-ene-1-carboxylic acid
CID 142182365
1-(5-methoxy-6-methylcyclohex-3-en-1-yl)ethanone
CID 130029378

Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid (CID 76520107) is 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid is O=C(O)C1CC=CC1C(Cl)Cl.
What is the InChIKey of 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid?
The InChIKey is NIDLTMZKEAVAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O2/c8-6(9)4-2-1-3-5(4)7(10)11/h1-2,4-6H,3H2,(H,10,11).
What are the key properties of 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid?
2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid has a molecular weight of 195.04 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 76520107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).