carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid

C10H13NO4 — CID 159558060

IUPACcarbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
SMILESCN1CC2C=CC1C(C(=O)O)C2.O=C=O
InChIInChI=1S/C9H13NO2.CO2/c1-10-5-6-2-3-8(10)7(4-6)9(11)12;2-1-3/h2-3,6-8H,4-5H2,1H3,(H,11,12);
InChIKeyMGGAOBDPHJFDTN-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.01
Rot. Bonds1

About carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid

carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid (PubChem CID 159558060) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid.

Molecular Properties

Compound Namecarbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
PubChem CID159558060
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namecarbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
SMILESCN1CC2C=CC1C(C(=O)O)C2.O=C=O
InChIInChI=1S/C9H13NO2.CO2/c1-10-5-6-2-3-8(10)7(4-6)9(11)12;2-1-3/h2-3,6-8H,4-5H2,1H3,(H,11,12);
InChIKeyMGGAOBDPHJFDTN-UHFFFAOYSA-N
XLogP-0.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-Trifluoroacetyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
CID 165907915
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 12110922
2,6-Dimethyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 14110890
2-O-tert-butyl 6-O-methyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 15730583
2-Azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
CID 19097401
2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 23252928
1-But-3-en-2-ylpiperidine-3-carboxylic acid
CID 62383445
7-Ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 71278301
Methyl 2-acetyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 89842651
2-O-tert-butyl 6-O-methyl (1R,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 91466706
2-(Methoxycarbonyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
CID 117901121
Ethyl 2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 117916260

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid?
The IUPAC name of carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid (CID 159558060) is carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid.
What is the SMILES notation for carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid?
The canonical SMILES for carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid is CN1CC2C=CC1C(C(=O)O)C2.O=C=O.
What is the InChIKey of carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid?
The InChIKey is MGGAOBDPHJFDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.CO2/c1-10-5-6-2-3-8(10)7(4-6)9(11)12;2-1-3/h2-3,6-8H,4-5H2,1H3,(H,11,12);.
What are the key properties of carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid?
carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid is sourced from PubChem (CID 159558060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).