3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H17ClN2O4 — CID 2895145

IUPAC3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)Nc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-8(21)19-13-7-11(4-5-12(13)18)20-16(22)14-9-2-3-10(6-9)15(14)17(23)24/h2-5,7,9-10,14-15H,6H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyUQYJMFICPDIHSF-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.76
Rot. Bonds4

About 3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2895145) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2895145
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)Nc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-8(21)19-13-7-11(4-5-12(13)18)20-16(22)14-9-2-3-10(6-9)15(14)17(23)24/h2-5,7,9-10,14-15H,6H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyUQYJMFICPDIHSF-UHFFFAOYSA-N
XLogP2.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2895145) is 3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)Nc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1Cl.
What is the InChIKey of 3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UQYJMFICPDIHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-8(21)19-13-7-11(4-5-12(13)18)20-16(22)14-9-2-3-10(6-9)15(14)17(23)24/h2-5,7,9-10,14-15H,6H2,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamido-4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2895145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).