methyl 4-deuteriopyridine-2-carboxylate

C7H7NO2 — CID 88543930

IUPACmethyl 4-deuteriopyridine-2-carboxylate
SMILES[2H]c1ccnc(C(=O)OC)c1
InChIInChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3/i2D
InChIKeyNMMIHXMBOZYNET-VMNATFBRSA-N
MW138.14 g/mol
LogP0.87
Rot. Bonds1

About methyl 4-deuteriopyridine-2-carboxylate

methyl 4-deuteriopyridine-2-carboxylate (PubChem CID 88543930) has the molecular formula C7H7NO2 and a molecular weight of 138.14 g/mol. Its IUPAC name is methyl 4-deuteriopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-deuteriopyridine-2-carboxylate
PubChem CID88543930
Molecular FormulaC7H7NO2
Molecular Weight138.14 g/mol
Exact Mass138.05
IUPAC Namemethyl 4-deuteriopyridine-2-carboxylate
SMILES[2H]c1ccnc(C(=O)OC)c1
InChIInChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3/i2D
InChIKeyNMMIHXMBOZYNET-VMNATFBRSA-N
XLogP0.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methylpyridine-2-carboxylate
CID 10920693
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 4-(4-phenylphenyl)pyridine-2-carboxylate
CID 70853401
disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
methyl 4-aminopyridine-2-carboxylate
CID 3759117
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051
methyl 5-(3-methyl-2-pyridinyl)pyridine-2-carboxylate
CID 170546048
ethene;methyl 4-aminopyridine-2-carboxylate
CID 177218086
methyl 2-chloro-4-deuteriobenzoate
CID 175401511
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 5-chloropyridine-2-carboxylate
CID 11298216

Frequently Asked Questions

What is the IUPAC name of methyl 4-deuteriopyridine-2-carboxylate?
The IUPAC name of methyl 4-deuteriopyridine-2-carboxylate (CID 88543930) is methyl 4-deuteriopyridine-2-carboxylate.
What is the SMILES notation for methyl 4-deuteriopyridine-2-carboxylate?
The canonical SMILES for methyl 4-deuteriopyridine-2-carboxylate is [2H]c1ccnc(C(=O)OC)c1.
What is the InChIKey of methyl 4-deuteriopyridine-2-carboxylate?
The InChIKey is NMMIHXMBOZYNET-VMNATFBRSA-N. The full InChI is InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3/i2D.
What are the key properties of methyl 4-deuteriopyridine-2-carboxylate?
methyl 4-deuteriopyridine-2-carboxylate has a molecular weight of 138.14 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-deuteriopyridine-2-carboxylate is sourced from PubChem (CID 88543930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).