[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate

C19H23NO4 — CID 4773871

IUPAC[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)ON=C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H23NO4/c1-12(21)23-15-8-6-5-7-14(15)17(22)24-20-16-11-13-9-10-19(16,4)18(13,2)3/h5-8,13H,9-11H2,1-4H3
InChIKeyIFSBDYLEDYOOOC-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.97
Rot. Bonds3

About [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate

[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate (PubChem CID 4773871) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate
PubChem CID4773871
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)ON=C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H23NO4/c1-12(21)23-15-8-6-5-7-14(15)17(22)24-20-16-11-13-9-10-19(16,4)18(13,2)3/h5-8,13H,9-11H2,1-4H3
InChIKeyIFSBDYLEDYOOOC-UHFFFAOYSA-N
XLogP3.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate?
The IUPAC name of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate (CID 4773871) is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate.
What is the SMILES notation for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate?
The canonical SMILES for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)ON=C1CC2CCC1(C)C2(C)C.
What is the InChIKey of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate?
The InChIKey is IFSBDYLEDYOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12(21)23-15-8-6-5-7-14(15)17(22)24-20-16-11-13-9-10-19(16,4)18(13,2)3/h5-8,13H,9-11H2,1-4H3.
What are the key properties of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate?
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate has a molecular weight of 329.40 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate is sourced from PubChem (CID 4773871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).