(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C9H10Br2O4 — CID 124871709

IUPAC(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]([C@H](Br)[C@H]2Br)[C@@H]1C(=O)O
InChIInChI=1S/C9H10Br2O4/c10-6-2-1-3(7(6)11)5(9(14)15)4(2)8(12)13/h2-7H,1H2,(H,12,13)(H,14,15)/t2-,3+,4-,5+,6-,7-/m0/s1
InChIKeyHECPLCNVJSYLGU-OPTWKVKHSA-N
MW341.98 g/mol
LogP1.56
Rot. Bonds2

About (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 124871709) has the molecular formula C9H10Br2O4 and a molecular weight of 341.98 g/mol. Its IUPAC name is (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID124871709
Molecular FormulaC9H10Br2O4
Molecular Weight341.98 g/mol
Exact Mass339.89
IUPAC Name(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]([C@H](Br)[C@H]2Br)[C@@H]1C(=O)O
InChIInChI=1S/C9H10Br2O4/c10-6-2-1-3(7(6)11)5(9(14)15)4(2)8(12)13/h2-7H,1H2,(H,12,13)(H,14,15)/t2-,3+,4-,5+,6-,7-/m0/s1
InChIKeyHECPLCNVJSYLGU-OPTWKVKHSA-N
XLogP1.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.98
LogP ≤ 51.56
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,4R,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124769571
(1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 53298722
(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98042923
(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 124540963
(1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11881075
4-hydroxybicyclo[1.1.1]pentane-2-carboxylic acid
CID 171036181
(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid
CID 98533360
(1S,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid
CID 98126025
(1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid
CID 98126024
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 124871709) is (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@H]([C@H](Br)[C@H]2Br)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is HECPLCNVJSYLGU-OPTWKVKHSA-N. The full InChI is InChI=1S/C9H10Br2O4/c10-6-2-1-3(7(6)11)5(9(14)15)4(2)8(12)13/h2-7H,1H2,(H,12,13)(H,14,15)/t2-,3+,4-,5+,6-,7-/m0/s1.
What are the key properties of (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 341.98 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 124871709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).