[2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate

C16H16N2O7 — CID 68922480

IUPAC[2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1(C)NC=CC=C1CO[N+](=O)[O-]
InChIInChI=1S/C16H16N2O7/c1-11(19)24-14-8-4-3-7-13(14)15(20)25-16(2)12(6-5-9-17-16)10-23-18(21)22/h3-9,17H,10H2,1-2H3
InChIKeyAYYSVDDBOROPPP-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.74
Rot. Bonds6

About [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate

[2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate (PubChem CID 68922480) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate
PubChem CID68922480
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name[2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1(C)NC=CC=C1CO[N+](=O)[O-]
InChIInChI=1S/C16H16N2O7/c1-11(19)24-14-8-4-3-7-13(14)15(20)25-16(2)12(6-5-9-17-16)10-23-18(21)22/h3-9,17H,10H2,1-2H3
InChIKeyAYYSVDDBOROPPP-UHFFFAOYSA-N
XLogP1.74
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate?
The IUPAC name of [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate (CID 68922480) is [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate?
The canonical SMILES for [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC1(C)NC=CC=C1CO[N+](=O)[O-].
What is the InChIKey of [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate?
The InChIKey is AYYSVDDBOROPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-11(19)24-14-8-4-3-7-13(14)15(20)25-16(2)12(6-5-9-17-16)10-23-18(21)22/h3-9,17H,10H2,1-2H3.
What are the key properties of [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate?
[2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate has a molecular weight of 348.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 68922480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).