3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H16N2O4 — CID 3119455

IUPAC3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1
InChIInChI=1S/C16H16N2O4/c19-14(9-4-2-1-3-5-9)17-18-15(20)12-10-6-7-11(8-10)13(12)16(21)22/h1-7,10-13H,8H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyOIQGZWBQLJOIID-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.97
Rot. Bonds3

About 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3119455) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3119455
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1
InChIInChI=1S/C16H16N2O4/c19-14(9-4-2-1-3-5-9)17-18-15(20)12-10-6-7-11(8-10)13(12)16(21)22/h1-7,10-13H,8H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyOIQGZWBQLJOIID-UHFFFAOYSA-N
XLogP0.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3119455) is 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1.
What is the InChIKey of 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OIQGZWBQLJOIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-14(9-4-2-1-3-5-9)17-18-15(20)12-10-6-7-11(8-10)13(12)16(21)22/h1-7,10-13H,8H2,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzamidocarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3119455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).