trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid

C13H14Br2O4 — CID 122367673

IUPACtrans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C[C@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC
InChIInChI=1S/C13H14Br2O4/c1-18-9-5-7(3-6-4-8(6)13(16)17)10(14)11(15)12(9)19-2/h5-6,8H,3-4H2,1-2H3,(H,16,17)/t6-,8+/m0/s1
InChIKeyYKKJXISLEKOFOH-POYBYMJQSA-N
MW394.06 g/mol
LogP3.49
Rot. Bonds5

About trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 122367673) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID122367673
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Nametrans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C[C@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC
InChIInChI=1S/C13H14Br2O4/c1-18-9-5-7(3-6-4-8(6)13(16)17)10(14)11(15)12(9)19-2/h5-6,8H,3-4H2,1-2H3,(H,16,17)/t6-,8+/m0/s1
InChIKeyYKKJXISLEKOFOH-POYBYMJQSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid (CID 122367673) is trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid is COc1cc(C[C@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC.
What is the InChIKey of trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is YKKJXISLEKOFOH-POYBYMJQSA-N. The full InChI is InChI=1S/C13H14Br2O4/c1-18-9-5-7(3-6-4-8(6)13(16)17)10(14)11(15)12(9)19-2/h5-6,8H,3-4H2,1-2H3,(H,16,17)/t6-,8+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 394.06 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122367673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).