trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid

C12H10Cl2O3 — CID 71766497

IUPACtrans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2O3/c1-12(11(16)17)5-7(12)10(15)6-2-3-8(13)9(14)4-6/h2-4,7H,5H2,1H3,(H,16,17)/t7-,12+/m1/s1
InChIKeyUCFAASYMNZIBHY-KRTXAFLBSA-N
MW273.12 g/mol
LogP3.29
Rot. Bonds3

About trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid (PubChem CID 71766497) has the molecular formula C12H10Cl2O3 and a molecular weight of 273.12 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid
PubChem CID71766497
Molecular FormulaC12H10Cl2O3
Molecular Weight273.12 g/mol
Exact Mass272.00
IUPAC Nametrans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2O3/c1-12(11(16)17)5-7(12)10(15)6-2-3-8(13)9(14)4-6/h2-4,7H,5H2,1H3,(H,16,17)/t7-,12+/m1/s1
InChIKeyUCFAASYMNZIBHY-KRTXAFLBSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorobenzoyl)-1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
CID 142723038
trans-(1S,2S)-1-(4-tert-butylphenyl)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid
CID 174199906
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
(3,4-dichlorophenyl)-[(2S)-2,3-dimethylcyclopropyl]methanone
CID 126593158
(3,4-dichlorophenyl)-(oxiran-2-yl)methanone
CID 116826504
cyclobutyl-(3,4-dichlorophenyl)methanone
CID 24724150
1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid
CID 135297135
cyclohexyl-(3,4-dichlorophenyl)methanone
CID 11601310
cycloheptyl-(3,4-dichlorophenyl)methanone
CID 63490974
(3-amino-4-chlorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 114624557
(4-bromo-3-chlorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 115814065
2,2-bis(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 174934692

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid (CID 71766497) is trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid is C[C@]1(C(=O)O)C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid?
The InChIKey is UCFAASYMNZIBHY-KRTXAFLBSA-N. The full InChI is InChI=1S/C12H10Cl2O3/c1-12(11(16)17)5-7(12)10(15)6-2-3-8(13)9(14)4-6/h2-4,7H,5H2,1H3,(H,16,17)/t7-,12+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 273.12 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71766497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).