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

C15H14BrNO3 — CID 2834848

IUPAC3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccccc1Br
InChIInChI=1S/C15H14BrNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)
InChIKeyNIUISBBQDJDGKY-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.91
Rot. Bonds3

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

3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2834848) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2834848
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccccc1Br
InChIInChI=1S/C15H14BrNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)
InChIKeyNIUISBBQDJDGKY-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.91
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-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2834848) is 3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NIUISBBQDJDGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 336.19 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2834848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).