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

C9H10O4 — CID 6358721

IUPAC(1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)/t4-,5-,6-,7-/m1/s1
InChIKeyNIDNOXCRFUCAKQ-DBRKOABJSA-N
MW182.17 g/mol
LogP0.59
Rot. Bonds2

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

(1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 6358721) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID6358721
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)/t4-,5-,6-,7-/m1/s1
InChIKeyNIDNOXCRFUCAKQ-DBRKOABJSA-N
XLogP0.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 6358721) is (1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is O=C(O)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is NIDNOXCRFUCAKQ-DBRKOABJSA-N. The full InChI is InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)/t4-,5-,6-,7-/m1/s1.
What are the key properties of (1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
(1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 6358721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).