(1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid

C9H12Br2O4 — CID 98064208

IUPAC(1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@@H]1[C@@H](Br)[C@@H](Br)C[C@@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C9H12Br2O4/c1-3-6(9(14)15)4(8(12)13)2-5(10)7(3)11/h3-7H,2H2,1H3,(H,12,13)(H,14,15)/t3-,4+,5-,6-,7+/m0/s1
InChIKeyZLBZDHSWWOYOSK-MLKOFDEISA-N
MW344.00 g/mol
LogP1.95
Rot. Bonds2

About (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid

(1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid (PubChem CID 98064208) has the molecular formula C9H12Br2O4 and a molecular weight of 344.00 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
PubChem CID98064208
Molecular FormulaC9H12Br2O4
Molecular Weight344.00 g/mol
Exact Mass341.91
IUPAC Name(1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@@H]1[C@@H](Br)[C@@H](Br)C[C@@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C9H12Br2O4/c1-3-6(9(14)15)4(8(12)13)2-5(10)7(3)11/h3-7H,2H2,1H3,(H,12,13)(H,14,15)/t3-,4+,5-,6-,7+/m0/s1
InChIKeyZLBZDHSWWOYOSK-MLKOFDEISA-N
XLogP1.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.00
LogP ≤ 51.95
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

(1R,2R,3S,4S,5R)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
CID 124748725
(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid
CID 7500869
trans-(1R,2R)-cyclopentane-1,2,3,4-tetracarboxylic acid
CID 54441949
(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid
CID 130754496
2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
CID 87274105
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124871709
(1R,2R,3S,4R,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124769571
2,4-dimethylcyclobutane-1,3-dicarboxylic acid
CID 123455238
4-(1-hydroxyethenyl)cyclopentane-1,2,3-tricarboxylic acid
CID 158943945
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid (CID 98064208) is (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid is C[C@@H]1[C@@H](Br)[C@@H](Br)C[C@@H](C(=O)O)[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is ZLBZDHSWWOYOSK-MLKOFDEISA-N. The full InChI is InChI=1S/C9H12Br2O4/c1-3-6(9(14)15)4(8(12)13)2-5(10)7(3)11/h3-7H,2H2,1H3,(H,12,13)(H,14,15)/t3-,4+,5-,6-,7+/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid?
(1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 344.00 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 98064208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).