3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H13ClO4 — CID 548688

IUPAC3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(Cl)COC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H13ClO4/c1-6(13)5-17-12(16)10-8-3-2-7(4-8)9(10)11(14)15/h2-3,7-10H,1,4-5H2,(H,14,15)
InChIKeyJDQQHYBAWBPWFX-UHFFFAOYSA-N
MW256.68 g/mol
LogP1.80
Rot. Bonds4

About 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 548688) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID548688
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(Cl)COC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H13ClO4/c1-6(13)5-17-12(16)10-8-3-2-7(4-8)9(10)11(14)15/h2-3,7-10H,1,4-5H2,(H,14,15)
InChIKeyJDQQHYBAWBPWFX-UHFFFAOYSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 98465
3-[(Prop-2-yn-1-yloxy)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2919185
cis-5-Norbornene-endo-2,3-dicarboxylic acid monomethyl ester
CID 11435525
1,4,5,6,7,7-Hexachloro-3-prop-2-enoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 224165
rel-2-Methyl (1R,2S,3R,4S)-bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 10899553
(1R,2R,4S)-3-(((2-chloroallyl)oxy)carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 658429
13H18O4 Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 2-butyl ester
CID 22172297
(1S,2S,3R,4R)-3-(Methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 12473529
(2R,3S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 16211692
(2R,3R)-3-(Methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
3-[(Prop-2-en-1-yloxy)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 224166
3-(2,2,2-Trifluoroethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 57682229

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 548688) is 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=C(Cl)COC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JDQQHYBAWBPWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-6(13)5-17-12(16)10-8-3-2-7(4-8)9(10)11(14)15/h2-3,7-10H,1,4-5H2,(H,14,15).
What are the key properties of 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 256.68 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroprop-2-enoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 548688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).