2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

C8H8ClNO3 — CID 22244211

IUPAC2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)N1C(=O)Cl
InChIInChI=1S/C8H8ClNO3/c9-8(13)10-5-2-1-4(3-5)6(10)7(11)12/h1-2,4-6H,3H2,(H,11,12)
InChIKeyIUXBTTMUFKZMQL-UHFFFAOYSA-N
MW201.61 g/mol
LogP1.06
Rot. Bonds1

About 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 22244211) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID22244211
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)N1C(=O)Cl
InChIInChI=1S/C8H8ClNO3/c9-8(13)10-5-2-1-4(3-5)6(10)7(11)12/h1-2,4-6H,3H2,(H,11,12)
InChIKeyIUXBTTMUFKZMQL-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 22244211) is 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is O=C(O)C1C2C=CC(C2)N1C(=O)Cl.
What is the InChIKey of 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is IUXBTTMUFKZMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c9-8(13)10-5-2-1-4(3-5)6(10)7(11)12/h1-2,4-6H,3H2,(H,11,12).
What are the key properties of 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 201.61 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 22244211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).