(2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate

C12H13NO4 — CID 156769193

IUPAC(2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate
SMILESCC1(C)OC=C(COC(=O)c2cccnc2)O1
InChIInChI=1S/C12H13NO4/c1-12(2)16-8-10(17-12)7-15-11(14)9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3
InChIKeyMZTJVSSOKDSRNT-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.86
Rot. Bonds3

About (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate

(2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate (PubChem CID 156769193) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate
PubChem CID156769193
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate
SMILESCC1(C)OC=C(COC(=O)c2cccnc2)O1
InChIInChI=1S/C12H13NO4/c1-12(2)16-8-10(17-12)7-15-11(14)9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3
InChIKeyMZTJVSSOKDSRNT-UHFFFAOYSA-N
XLogP1.86
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Trigonelline
CID 5570
Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
Benzyl Nicotinate
CID 7191
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
Nicametate
CID 71650
Nicotinate
CID 937
Niacin sodium
CID 23687810
CID 117629482
CID 117629482

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate (CID 156769193) is (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate is CC1(C)OC=C(COC(=O)c2cccnc2)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate?
The InChIKey is MZTJVSSOKDSRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2)16-8-10(17-12)7-15-11(14)9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate?
(2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxol-4-yl)methyl pyridine-3-carboxylate is sourced from PubChem (CID 156769193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).