3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H16BrNO4 — CID 60948972

IUPAC3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(Cc1ccc(Br)o1)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H16BrNO4/c1-17(7-10-4-5-11(16)21-10)14(18)12-8-2-3-9(6-8)13(12)15(19)20/h2-5,8-9,12-13H,6-7H2,1H3,(H,19,20)
InChIKeySPXSMPSMVMVNGQ-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.52
Rot. Bonds4

About 3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 60948972) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID60948972
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(Cc1ccc(Br)o1)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H16BrNO4/c1-17(7-10-4-5-11(16)21-10)14(18)12-8-2-3-9(6-8)13(12)15(19)20/h2-5,8-9,12-13H,6-7H2,1H3,(H,19,20)
InChIKeySPXSMPSMVMVNGQ-UHFFFAOYSA-N
XLogP2.52
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
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-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 60948972) is 3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(Cc1ccc(Br)o1)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SPXSMPSMVMVNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-17(7-10-4-5-11(16)21-10)14(18)12-8-2-3-9(6-8)13(12)15(19)20/h2-5,8-9,12-13H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 354.20 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 60948972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).