(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C9H9ClO4 — CID 130883146

IUPAC(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]1(Cl)C(=O)O
InChIInChI=1S/C9H9ClO4/c10-9(8(13)14)5-2-1-4(3-5)6(9)7(11)12/h1-2,4-6H,3H2,(H,11,12)(H,13,14)/t4-,5+,6+,9+/m1/s1
InChIKeyREHPIWWQXAJRRI-OLHMAJIHSA-N
MW216.62 g/mol
LogP0.96
Rot. Bonds2

About (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 130883146) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID130883146
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]1(Cl)C(=O)O
InChIInChI=1S/C9H9ClO4/c10-9(8(13)14)5-2-1-4(3-5)6(9)7(11)12/h1-2,4-6H,3H2,(H,11,12)(H,13,14)/t4-,5+,6+,9+/m1/s1
InChIKeyREHPIWWQXAJRRI-OLHMAJIHSA-N
XLogP0.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51411750
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 19102317
(2R)-2-(aminomethyl)tricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid
CID 110172348
1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid
CID 158703393
2-amino-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 85377571
(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid
CID 131185774
(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
CID 10921361
(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6993758
(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130884529
tricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid
CID 90074838
1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 146430823

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 130883146) is (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is O=C(O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]1(Cl)C(=O)O.
What is the InChIKey of (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is REHPIWWQXAJRRI-OLHMAJIHSA-N. The full InChI is InChI=1S/C9H9ClO4/c10-9(8(13)14)5-2-1-4(3-5)6(9)7(11)12/h1-2,4-6H,3H2,(H,11,12)(H,13,14)/t4-,5+,6+,9+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 216.62 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 130883146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).