7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate

C16H13Cl2NO2 — CID 107199147

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate
SMILESNc1cc(Cl)c(Cl)c(C(=O)OCC2Cc3ccccc32)c1
InChIInChI=1S/C16H13Cl2NO2/c17-14-7-11(19)6-13(15(14)18)16(20)21-8-10-5-9-3-1-2-4-12(9)10/h1-4,6-7,10H,5,8,19H2
InChIKeyFOVLJJHVMJMYGJ-UHFFFAOYSA-N
MW322.19 g/mol
LogP4.07
Rot. Bonds3

About 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate

7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate (PubChem CID 107199147) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate
PubChem CID107199147
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate
SMILESNc1cc(Cl)c(Cl)c(C(=O)OCC2Cc3ccccc32)c1
InChIInChI=1S/C16H13Cl2NO2/c17-14-7-11(19)6-13(15(14)18)16(20)21-8-10-5-9-3-1-2-4-12(9)10/h1-4,6-7,10H,5,8,19H2
InChIKeyFOVLJJHVMJMYGJ-UHFFFAOYSA-N
XLogP4.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dichlorobenzamide
CID 107184150
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate
CID 82787273
2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate
CID 107199072
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate
CID 104784291
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid
CID 66418533
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid
CID 115955855
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210
2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide
CID 61111657
2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate
CID 79215402
3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
CID 107199119

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate (CID 107199147) is 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate is Nc1cc(Cl)c(Cl)c(C(=O)OCC2Cc3ccccc32)c1.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is FOVLJJHVMJMYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c17-14-7-11(19)6-13(15(14)18)16(20)21-8-10-5-9-3-1-2-4-12(9)10/h1-4,6-7,10H,5,8,19H2.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate?
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 322.19 g/mol, XLogP of 4.07, 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 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 107199147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).