(5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate

C13H10BrClN2O2 — CID 115622511

IUPAC(5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCc1ccc(Br)cn1
InChIInChI=1S/C13H10BrClN2O2/c14-8-1-3-10(17-6-8)7-19-13(18)11-4-2-9(15)5-12(11)16/h1-6H,7,16H2
InChIKeyNSXUREIYUMKOPA-UHFFFAOYSA-N
MW341.59 g/mol
LogP3.44
Rot. Bonds3

About (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate

(5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate (PubChem CID 115622511) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate
PubChem CID115622511
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name(5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCc1ccc(Br)cn1
InChIInChI=1S/C13H10BrClN2O2/c14-8-1-3-10(17-6-8)7-19-13(18)11-4-2-9(15)5-12(11)16/h1-6H,7,16H2
InChIKeyNSXUREIYUMKOPA-UHFFFAOYSA-N
XLogP3.44
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 53.44
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

(5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate
CID 115622519
2-amino-N-(5-bromo-2-pyridinyl)-4-chlorobenzamide
CID 28893277
(5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate
CID 104808521
(5-bromo-2-pyridinyl)methyl acetate
CID 66893537
(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2389727
5-bromo-2-[(2-bromo-4-chlorophenoxy)methyl]pyridine
CID 104809665
imidazo[1,2-a]pyridin-2-ylmethyl 2-amino-4-chlorobenzoate
CID 60656920
propyl 2-amino-4-chlorobenzoate
CID 28690133
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
(2-carbamoylphenyl)methyl 2-amino-4-chlorobenzoate
CID 61322453
(4-propan-2-ylphenyl)methyl 2-amino-4-chlorobenzoate
CID 60644459
(5-chloro-2-pyridinyl)methyl acetate
CID 14517150

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate?
The IUPAC name of (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate (CID 115622511) is (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate.
What is the SMILES notation for (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate?
The canonical SMILES for (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCc1ccc(Br)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate?
The InChIKey is NSXUREIYUMKOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-8-1-3-10(17-6-8)7-19-13(18)11-4-2-9(15)5-12(11)16/h1-6H,7,16H2.
What are the key properties of (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate?
(5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate has a molecular weight of 341.59 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate is sourced from PubChem (CID 115622511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).