2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate

C15H17Cl2NO2 — CID 107199072

IUPAC2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate
SMILESNc1cc(Cl)c(Cl)c(C(=O)OCC2CC3CCC2C3)c1
InChIInChI=1S/C15H17Cl2NO2/c16-13-6-11(18)5-12(14(13)17)15(19)20-7-10-4-8-1-2-9(10)3-8/h5-6,8-10H,1-4,7,18H2
InChIKeyWVXIJQGLIVRYKO-UHFFFAOYSA-N
MW314.21 g/mol
LogP4.17
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate

2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate (PubChem CID 107199072) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate
PubChem CID107199072
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate
SMILESNc1cc(Cl)c(Cl)c(C(=O)OCC2CC3CCC2C3)c1
InChIInChI=1S/C15H17Cl2NO2/c16-13-6-11(18)5-12(14(13)17)15(19)20-7-10-4-8-1-2-9(10)3-8/h5-6,8-10H,1-4,7,18H2
InChIKeyWVXIJQGLIVRYKO-UHFFFAOYSA-N
XLogP4.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 54.17
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

2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297866
2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate
CID 104784089
2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid
CID 154000520
5-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chlorobenzamide
CID 63687178
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate
CID 107199147
2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate
CID 79561467
5-(2-bicyclo[2.2.1]heptanylmethoxy)-2-chlorobenzoic acid
CID 106500780
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate
CID 98786067
4-(2-bicyclo[2.2.1]heptanylmethoxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
CID 91809358
5-amino-2,3-dichloro-N-[(2-methylcyclohexyl)methyl]benzamide
CID 107184871

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate (CID 107199072) is 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate is Nc1cc(Cl)c(Cl)c(C(=O)OCC2CC3CCC2C3)c1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is WVXIJQGLIVRYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c16-13-6-11(18)5-12(14(13)17)15(19)20-7-10-4-8-1-2-9(10)3-8/h5-6,8-10H,1-4,7,18H2.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate?
2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 314.21 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 107199072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).