7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C19H21NO3 — CID 3728963

IUPAC7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCc1ccc(C)c(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1
InChIInChI=1S/C19H21NO3/c1-9-3-4-10(2)15(7-9)20-18(21)16-11-5-6-12(14-8-13(11)14)17(16)19(22)23/h3-7,11-14,16-17H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYUQSPGRLVDNISK-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.01
Rot. Bonds3

About 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 3728963) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID3728963
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCc1ccc(C)c(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1
InChIInChI=1S/C19H21NO3/c1-9-3-4-10(2)15(7-9)20-18(21)16-11-5-6-12(14-8-13(11)14)17(16)19(22)23/h3-7,11-14,16-17H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYUQSPGRLVDNISK-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.01
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 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 3728963) is 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is Cc1ccc(C)c(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1.
What is the InChIKey of 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is YUQSPGRLVDNISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-9-3-4-10(2)15(7-9)20-18(21)16-11-5-6-12(14-8-13(11)14)17(16)19(22)23/h3-7,11-14,16-17H,8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 3728963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).