methyl 2-chloro-6-deuteriopyridine-4-carboxylate

C7H6ClNO2 — CID 44514608

IUPACmethyl 2-chloro-6-deuteriopyridine-4-carboxylate
SMILES[2H]c1cc(C(=O)OC)cc(Cl)n1
InChIInChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3/i3D
InChIKeyKKOUHTMLFUAAGG-WFVSFCRTSA-N
MW172.59 g/mol
LogP1.52
Rot. Bonds1

About methyl 2-chloro-6-deuteriopyridine-4-carboxylate

methyl 2-chloro-6-deuteriopyridine-4-carboxylate (PubChem CID 44514608) has the molecular formula C7H6ClNO2 and a molecular weight of 172.59 g/mol. Its IUPAC name is methyl 2-chloro-6-deuteriopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-deuteriopyridine-4-carboxylate
PubChem CID44514608
Molecular FormulaC7H6ClNO2
Molecular Weight172.59 g/mol
Exact Mass172.01
IUPAC Namemethyl 2-chloro-6-deuteriopyridine-4-carboxylate
SMILES[2H]c1cc(C(=O)OC)cc(Cl)n1
InChIInChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3/i3D
InChIKeyKKOUHTMLFUAAGG-WFVSFCRTSA-N
XLogP1.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 2759833
methyl 2-(4,6-dichloropyrimidin-2-yl)pyridine-4-carboxylate
CID 131839676
methyl 2-chloroquinoxaline-6-carboxylate
CID 131395472
ethane;methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 142241895
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
CID 160814992
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate
CID 159589260
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,4-difluorophenyl)methyl]pyridine-4-carboxylate
CID 162229810
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,6-difluorophenyl)methyl]pyridine-4-carboxylate
CID 158047939
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-deuteriopyridine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-deuteriopyridine-4-carboxylate (CID 44514608) is methyl 2-chloro-6-deuteriopyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-deuteriopyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-deuteriopyridine-4-carboxylate is [2H]c1cc(C(=O)OC)cc(Cl)n1.
What is the InChIKey of methyl 2-chloro-6-deuteriopyridine-4-carboxylate?
The InChIKey is KKOUHTMLFUAAGG-WFVSFCRTSA-N. The full InChI is InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3/i3D.
What are the key properties of methyl 2-chloro-6-deuteriopyridine-4-carboxylate?
methyl 2-chloro-6-deuteriopyridine-4-carboxylate has a molecular weight of 172.59 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-deuteriopyridine-4-carboxylate is sourced from PubChem (CID 44514608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).