7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate

C16H14ClNO2 — CID 82787273

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCC2Cc3ccccc32)cc1Cl
InChIInChI=1S/C16H14ClNO2/c17-14-8-11(5-6-15(14)18)16(19)20-9-12-7-10-3-1-2-4-13(10)12/h1-6,8,12H,7,9,18H2
InChIKeyBQCRFAXEUKLWLF-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.42
Rot. Bonds3

About 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate

7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate (PubChem CID 82787273) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate
PubChem CID82787273
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCC2Cc3ccccc32)cc1Cl
InChIInChI=1S/C16H14ClNO2/c17-14-8-11(5-6-15(14)18)16(19)20-9-12-7-10-3-1-2-4-13(10)12/h1-6,8,12H,7,9,18H2
InChIKeyBQCRFAXEUKLWLF-UHFFFAOYSA-N
XLogP3.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate 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 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate (CID 82787273) is 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate is Nc1ccc(C(=O)OCC2Cc3ccccc32)cc1Cl.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate?
The InChIKey is BQCRFAXEUKLWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-14-8-11(5-6-15(14)18)16(19)20-9-12-7-10-3-1-2-4-13(10)12/h1-6,8,12H,7,9,18H2.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate?
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate has a molecular weight of 287.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate is sourced from PubChem (CID 82787273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).