7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C19H19NO4 — CID 2983040

IUPAC7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1
InChIInChI=1S/C19H19NO4/c1-9(21)10-3-2-4-11(7-10)20-18(22)16-12-5-6-13(15-8-14(12)15)17(16)19(23)24/h2-7,12-17H,8H2,1H3,(H,20,22)(H,23,24)
InChIKeyBTEWSGMMIUOGIN-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.60
Rot. Bonds4

About 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 2983040) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID2983040
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1
InChIInChI=1S/C19H19NO4/c1-9(21)10-3-2-4-11(7-10)20-18(22)16-12-5-6-13(15-8-14(12)15)17(16)19(23)24/h2-7,12-17H,8H2,1H3,(H,20,22)(H,23,24)
InChIKeyBTEWSGMMIUOGIN-UHFFFAOYSA-N
XLogP2.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.60
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 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 2983040) is 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is CC(=O)c1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1.
What is the InChIKey of 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is BTEWSGMMIUOGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-9(21)10-3-2-4-11(7-10)20-18(22)16-12-5-6-13(15-8-14(12)15)17(16)19(23)24/h2-7,12-17H,8H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 2983040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).