[4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate

C12H15NO4 — CID 122698511

IUPAC[4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate
SMILESCc1ccnc(OC(=O)O)c1C1CCOCC1
InChIInChI=1S/C12H15NO4/c1-8-2-5-13-11(17-12(14)15)10(8)9-3-6-16-7-4-9/h2,5,9H,3-4,6-7H2,1H3,(H,14,15)
InChIKeyMXQRGNAZWSBCFG-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.34
Rot. Bonds2

About [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate

[4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate (PubChem CID 122698511) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate
PubChem CID122698511
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name[4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate
SMILESCc1ccnc(OC(=O)O)c1C1CCOCC1
InChIInChI=1S/C12H15NO4/c1-8-2-5-13-11(17-12(14)15)10(8)9-3-6-16-7-4-9/h2,5,9H,3-4,6-7H2,1H3,(H,14,15)
InChIKeyMXQRGNAZWSBCFG-UHFFFAOYSA-N
XLogP2.34
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate (CID 122698511) is [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate is Cc1ccnc(OC(=O)O)c1C1CCOCC1.
What is the InChIKey of [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate?
The InChIKey is MXQRGNAZWSBCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-2-5-13-11(17-12(14)15)10(8)9-3-6-16-7-4-9/h2,5,9H,3-4,6-7H2,1H3,(H,14,15).
What are the key properties of [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate?
[4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate has a molecular weight of 237.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 122698511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).