3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H15NO3 — CID 86740090

IUPAC3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCC12C=CC(C1)C(C(=O)O)C2C(N)=O
InChIInChI=1S/C12H15NO3/c1-2-4-12-5-3-7(6-12)8(11(15)16)9(12)10(13)14/h2-3,5,7-9H,1,4,6H2,(H2,13,14)(H,15,16)
InChIKeyHHHZYSNNKKGMRT-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.94
Rot. Bonds4

About 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 86740090) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID86740090
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCC12C=CC(C1)C(C(=O)O)C2C(N)=O
InChIInChI=1S/C12H15NO3/c1-2-4-12-5-3-7(6-12)8(11(15)16)9(12)10(13)14/h2-3,5,7-9H,1,4,6H2,(H2,13,14)(H,15,16)
InChIKeyHHHZYSNNKKGMRT-UHFFFAOYSA-N
XLogP0.94
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 86740090) is 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=CCC12C=CC(C1)C(C(=O)O)C2C(N)=O.
What is the InChIKey of 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HHHZYSNNKKGMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-4-12-5-3-7(6-12)8(11(15)16)9(12)10(13)14/h2-3,5,7-9H,1,4,6H2,(H2,13,14)(H,15,16).
What are the key properties of 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 86740090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).