(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid

C8H10Br2O4 — CID 7500869

IUPAC(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](Br)[C@@H](Br)C[C@H]1C(=O)O
InChIInChI=1S/C8H10Br2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h3-6H,1-2H2,(H,11,12)(H,13,14)/t3-,4+,5-,6-/m0/s1
InChIKeyXXADRWGJEKUZPR-FSIIMWSLSA-N
MW329.97 g/mol
LogP1.71
Rot. Bonds2

About (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid

(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid (PubChem CID 7500869) has the molecular formula C8H10Br2O4 and a molecular weight of 329.97 g/mol. Its IUPAC name is (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid
PubChem CID7500869
Molecular FormulaC8H10Br2O4
Molecular Weight329.97 g/mol
Exact Mass327.89
IUPAC Name(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](Br)[C@@H](Br)C[C@H]1C(=O)O
InChIInChI=1S/C8H10Br2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h3-6H,1-2H2,(H,11,12)(H,13,14)/t3-,4+,5-,6-/m0/s1
InChIKeyXXADRWGJEKUZPR-FSIIMWSLSA-N
XLogP1.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.97
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
trans-(3R,4R)-3,4-dibromocyclopentane-1-carboxylic acid
CID 737099
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
CID 67173351
(1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid
CID 7451908
(1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
CID 98064208
(1R,2R,3S,4S,5R)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
CID 124748725
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
4-aminocyclohexane-1,2-dicarboxylic acid
CID 22559921
(1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid
CID 98246158

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid (CID 7500869) is (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid is O=C(O)[C@H]1C[C@H](Br)[C@@H](Br)C[C@H]1C(=O)O.
What is the InChIKey of (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid?
The InChIKey is XXADRWGJEKUZPR-FSIIMWSLSA-N. The full InChI is InChI=1S/C8H10Br2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h3-6H,1-2H2,(H,11,12)(H,13,14)/t3-,4+,5-,6-/m0/s1.
What are the key properties of (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid?
(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid has a molecular weight of 329.97 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 7500869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).