(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid

C9H8O4 — CID 98045467

IUPAC(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1
InChIKeyNRIMHVFWRMABGJ-RFZPGFLSSA-N
MW180.16 g/mol
LogP0.66
Rot. Bonds2

About (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid

(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid (PubChem CID 98045467) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
PubChem CID98045467
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1
InChIKeyNRIMHVFWRMABGJ-RFZPGFLSSA-N
XLogP0.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 13265882
3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 100931671
1-(3-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)ethanone
CID 15674616
potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 101022966
(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
CID 98185128
bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 159135500
7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
CID 12611561
bicyclo[2.2.2]oct-2-ene-2,3-dicarboxylic acid
CID 14967332
(4R)-5,6-dimethylidenebicyclo[2.2.1]hept-2-ene
CID 134964182
tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid
CID 121221009
5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid
CID 101271902
(1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene
CID 101221625

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
The IUPAC name of (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid (CID 98045467) is (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
The canonical SMILES for (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid is O=C(O)C1=C(C(=O)O)[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
The InChIKey is NRIMHVFWRMABGJ-RFZPGFLSSA-N. The full InChI is InChI=1S/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1.
What are the key properties of (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid is sourced from PubChem (CID 98045467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).