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

C9H10O4 — CID 18665145

IUPAC(1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)/t4-,5+
InChIKeyDVWBKCSKPCZFDE-SYDPRGILSA-N
MW182.17 g/mol
LogP0.88
Rot. Bonds2

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

(1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid (PubChem CID 18665145) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
PubChem CID18665145
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)/t4-,5+
InChIKeyDVWBKCSKPCZFDE-SYDPRGILSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
The IUPAC name of (1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid (CID 18665145) is (1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid is O=C(O)C1=C(C(=O)O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
The InChIKey is DVWBKCSKPCZFDE-SYDPRGILSA-N. The full InChI is InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)/t4-,5+.
What are the key properties of (1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
(1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 18665145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).