8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid

C26H24N2O7 — CID 22214553

IUPAC8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid
SMILESN#CC1CC2C3C=CC(C(C(=O)O)C3C(=O)OC(=O)C3C4C=CC(C3C(=O)O)C3C(C#N)CC43)C12
InChIInChI=1S/C26H24N2O7/c27-7-9-5-15-11-1-3-13(17(9)15)19(23(29)30)21(11)25(33)35-26(34)22-12-2-4-14(20(22)24(31)32)18-10(8-28)6-16(12)18/h1-4,9-22H,5-6H2,(H,29,30)(H,31,32)
InChIKeyRFKJRCPDBIPVDT-UHFFFAOYSA-N
MW476.49 g/mol
LogP1.87
Rot. Bonds4

About 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid

8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid (PubChem CID 22214553) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid.

Molecular Properties

Compound Name8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid
PubChem CID22214553
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid
SMILESN#CC1CC2C3C=CC(C(C(=O)O)C3C(=O)OC(=O)C3C4C=CC(C3C(=O)O)C3C(C#N)CC43)C12
InChIInChI=1S/C26H24N2O7/c27-7-9-5-15-11-1-3-13(17(9)15)19(23(29)30)21(11)25(33)35-26(34)22-12-2-4-14(20(22)24(31)32)18-10(8-28)6-16(12)18/h1-4,9-22H,5-6H2,(H,29,30)(H,31,32)
InChIKeyRFKJRCPDBIPVDT-UHFFFAOYSA-N
XLogP1.87
TPSA165.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid with MolForge

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Related Compounds

8-(8-carboxytricyclo[4.2.2.02,5]deca-3,9-diene-7-carbonyl)oxycarbonyltricyclo[4.2.2.02,5]deca-3,9-diene-7-carboxylic acid
CID 21139698
3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 118573541
(1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 99947138
7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 46779159
(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid
CID 98164101
(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124822405
(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
CID 98163276
dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 92526608
7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 20677737
(5S)-bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 138580530
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68583846

Frequently Asked Questions

What is the IUPAC name of 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid?
The IUPAC name of 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid (CID 22214553) is 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid.
What is the SMILES notation for 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid?
The canonical SMILES for 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid is N#CC1CC2C3C=CC(C(C(=O)O)C3C(=O)OC(=O)C3C4C=CC(C3C(=O)O)C3C(C#N)CC43)C12.
What is the InChIKey of 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid?
The InChIKey is RFKJRCPDBIPVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7/c27-7-9-5-15-11-1-3-13(17(9)15)19(23(29)30)21(11)25(33)35-26(34)22-12-2-4-14(20(22)24(31)32)18-10(8-28)6-16(12)18/h1-4,9-22H,5-6H2,(H,29,30)(H,31,32).
What are the key properties of 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid?
8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid has a molecular weight of 476.49 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid is sourced from PubChem (CID 22214553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).