(2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate

C12H12Cl2O2 — CID 78773356

IUPAC(2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CC2(Cl)Cl)c(C)c1
InChIInChI=1S/C12H12Cl2O2/c1-7-3-4-10(8(2)5-7)16-11(15)9-6-12(9,13)14/h3-5,9H,6H2,1-2H3
InChIKeyIGTVERXYDPUXJE-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.40
Rot. Bonds2

About (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate

(2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate (PubChem CID 78773356) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate
PubChem CID78773356
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name(2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CC2(Cl)Cl)c(C)c1
InChIInChI=1S/C12H12Cl2O2/c1-7-3-4-10(8(2)5-7)16-11(15)9-6-12(9,13)14/h3-5,9H,6H2,1-2H3
InChIKeyIGTVERXYDPUXJE-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate
CID 137492386
(2,4-dimethylphenyl) 2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 24603447
(2,4-dimethylphenyl) 2-methoxyethyl carbonate
CID 118088611
bis(2,4-dimethylphenoxy)methanethione
CID 134916963
(4-chloro-2-methylphenyl) cyclobutanecarboxylate
CID 78768517
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152
(2,4-dimethylphenyl) pyridine-4-carboxylate
CID 836824
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
(2,4-dimethylphenyl) 2-(2-ethoxyethoxy)ethyl carbonate
CID 118088602
1-[1-(chloromethyl)cyclopropyl]oxy-2,4-dimethylbenzene
CID 126974003
(2S)-2-(2,4-dimethylphenoxy)propanoyl chloride
CID 51663759

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate (CID 78773356) is (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate is Cc1ccc(OC(=O)C2CC2(Cl)Cl)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate?
The InChIKey is IGTVERXYDPUXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-7-3-4-10(8(2)5-7)16-11(15)9-6-12(9,13)14/h3-5,9H,6H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate?
(2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate has a molecular weight of 259.13 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate is sourced from PubChem (CID 78773356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).