3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H17NO4 — CID 3147396

IUPAC3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c(C)c1
InChIInChI=1S/C16H17NO4/c1-8-3-4-10(9(2)7-8)17-15(18)13-11-5-6-12(21-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)
InChIKeyZVVJKZOQIXYVMF-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.90
Rot. Bonds3

About 3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3147396) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3147396
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c(C)c1
InChIInChI=1S/C16H17NO4/c1-8-3-4-10(9(2)7-8)17-15(18)13-11-5-6-12(21-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)
InChIKeyZVVJKZOQIXYVMF-UHFFFAOYSA-N
XLogP1.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
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-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3147396) is 3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZVVJKZOQIXYVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-8-3-4-10(9(2)7-8)17-15(18)13-11-5-6-12(21-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3147396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).