2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid

C13H14Cl2O2 — CID 70483576

IUPAC2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid
SMILESCC1(C)C(Cc2ccccc2C(=O)O)C1(Cl)Cl
InChIInChI=1S/C13H14Cl2O2/c1-12(2)10(13(12,14)15)7-8-5-3-4-6-9(8)11(16)17/h3-6,10H,7H2,1-2H3,(H,16,17)
InChIKeyHSXDSAGAPPQKTI-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.76
Rot. Bonds3

About 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid

2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid (PubChem CID 70483576) has the molecular formula C13H14Cl2O2 and a molecular weight of 273.16 g/mol. Its IUPAC name is 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid
PubChem CID70483576
Molecular FormulaC13H14Cl2O2
Molecular Weight273.16 g/mol
Exact Mass272.04
IUPAC Name2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid
SMILESCC1(C)C(Cc2ccccc2C(=O)O)C1(Cl)Cl
InChIInChI=1S/C13H14Cl2O2/c1-12(2)10(13(12,14)15)7-8-5-3-4-6-9(8)11(16)17/h3-6,10H,7H2,1-2H3,(H,16,17)
InChIKeyHSXDSAGAPPQKTI-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
2-ethylbenzoic acid;tungsten
CID 23518478
2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid
CID 129469407
2-(thiiran-2-ylmethyl)benzoic acid
CID 142661852
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
2-(2-oxobutyl)benzoic acid
CID 12758327
2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid
CID 146599542
2-[[(1-methylcyclopropyl)amino]methyl]benzoic acid
CID 103264014
2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid
CID 100613602
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
dichloropalladium;phthalic acid
CID 174947627
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid?
The IUPAC name of 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid (CID 70483576) is 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid.
What is the SMILES notation for 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid?
The canonical SMILES for 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid is CC1(C)C(Cc2ccccc2C(=O)O)C1(Cl)Cl.
What is the InChIKey of 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid?
The InChIKey is HSXDSAGAPPQKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O2/c1-12(2)10(13(12,14)15)7-8-5-3-4-6-9(8)11(16)17/h3-6,10H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid?
2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid has a molecular weight of 273.16 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid is sourced from PubChem (CID 70483576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).