pyridin-4-ylmethyl 3-amino-2-chlorobenzoate

C13H11ClN2O2 — CID 112580450

IUPACpyridin-4-ylmethyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCc2ccncc2)c1Cl
InChIInChI=1S/C13H11ClN2O2/c14-12-10(2-1-3-11(12)15)13(17)18-8-9-4-6-16-7-5-9/h1-7H,8,15H2
InChIKeyGRXWRFFXLRCPKK-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.67
Rot. Bonds3

About pyridin-4-ylmethyl 3-amino-2-chlorobenzoate

pyridin-4-ylmethyl 3-amino-2-chlorobenzoate (PubChem CID 112580450) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 3-amino-2-chlorobenzoate
PubChem CID112580450
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Namepyridin-4-ylmethyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCc2ccncc2)c1Cl
InChIInChI=1S/C13H11ClN2O2/c14-12-10(2-1-3-11(12)15)13(17)18-8-9-4-6-16-7-5-9/h1-7H,8,15H2
InChIKeyGRXWRFFXLRCPKK-UHFFFAOYSA-N
XLogP2.67
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
pyridin-4-ylmethyl 2-amino-6-methylbenzoate
CID 61323419
3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 112580387
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate
CID 115547803
(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate
CID 115936069
(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate
CID 115936143

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 3-amino-2-chlorobenzoate?
The IUPAC name of pyridin-4-ylmethyl 3-amino-2-chlorobenzoate (CID 112580450) is pyridin-4-ylmethyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for pyridin-4-ylmethyl 3-amino-2-chlorobenzoate?
The canonical SMILES for pyridin-4-ylmethyl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OCc2ccncc2)c1Cl.
What is the InChIKey of pyridin-4-ylmethyl 3-amino-2-chlorobenzoate?
The InChIKey is GRXWRFFXLRCPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-12-10(2-1-3-11(12)15)13(17)18-8-9-4-6-16-7-5-9/h1-7H,8,15H2.
What are the key properties of pyridin-4-ylmethyl 3-amino-2-chlorobenzoate?
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate has a molecular weight of 262.70 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 112580450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).