(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate

C12H7Cl3N2O2 — CID 11449945

IUPAC(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H7Cl3N2O2/c13-9-2-1-7(5-16-9)6-19-12(18)8-3-10(14)17-11(15)4-8/h1-5H,6H2
InChIKeyLGBQZSUFHZPHMQ-UHFFFAOYSA-N
MW317.56 g/mol
LogP3.79
Rot. Bonds3

About (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate

(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate (PubChem CID 11449945) has the molecular formula C12H7Cl3N2O2 and a molecular weight of 317.56 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
PubChem CID11449945
Molecular FormulaC12H7Cl3N2O2
Molecular Weight317.56 g/mol
Exact Mass315.96
IUPAC Name(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H7Cl3N2O2/c13-9-2-1-7(5-16-9)6-19-12(18)8-3-10(14)17-11(15)4-8/h1-5H,6H2
InChIKeyLGBQZSUFHZPHMQ-UHFFFAOYSA-N
XLogP3.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30601058
(6-chloro-3-pyridinyl)methyl 6-methoxynaphthalene-2-carboxylate
CID 32810227
(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
CID 18225999
(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 31047981
(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55535082
(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate
CID 30749513
(6-chloro-3-pyridinyl)methyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 34133472
(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate
CID 52559434
(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate
CID 56976750
(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 31048298
[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate
CID 8017399
(6-chloro-3-pyridinyl)methyl 2-hydroxy-3-methoxybenzoate
CID 31916473

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate (CID 11449945) is (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate is O=C(OCc1ccc(Cl)nc1)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate?
The InChIKey is LGBQZSUFHZPHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2O2/c13-9-2-1-7(5-16-9)6-19-12(18)8-3-10(14)17-11(15)4-8/h1-5H,6H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate?
(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate has a molecular weight of 317.56 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 11449945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).