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

C8H9ClO2 — CID 6993758

IUPAC(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cl)C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H9ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,10,11)/t5-,6-,8+/m0/s1
InChIKeyBVPVSEUOWYGHBO-VMHSAVOQSA-N
MW172.61 g/mol
LogP1.64
Rot. Bonds1

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

(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 6993758) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is (1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID6993758
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cl)C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H9ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,10,11)/t5-,6-,8+/m0/s1
InChIKeyBVPVSEUOWYGHBO-VMHSAVOQSA-N
XLogP1.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 14806086
2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 117100339
(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130934634
methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14863863
(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11861323
(1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98055767
2-aminobicyclo[2.2.1]hept-5-en-2-ol
CID 89311191
3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 69302699
2-(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70179333
methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70591056
5-chloro-5-propylbicyclo[2.2.1]hept-2-ene
CID 21396934
(1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98066262

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 6993758) is (1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@]1(Cl)C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BVPVSEUOWYGHBO-VMHSAVOQSA-N. The full InChI is InChI=1S/C8H9ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,10,11)/t5-,6-,8+/m0/s1.
What are the key properties of (1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 172.61 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 6993758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).