(2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate

C17H14N2O9 — CID 25264572

IUPAC(2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1cccc(CO[N+](=O)[O-])n1
InChIInChI=1S/C17H14N2O9/c1-11(20)28-15-8-3-2-6-13(15)16(21)25-10-26-17(22)14-7-4-5-12(18-14)9-27-19(23)24/h2-8H,9-10H2,1H3
InChIKeyTVMZXNLIRNHHPS-UHFFFAOYSA-N
MW390.30 g/mol
LogP1.69
Rot. Bonds8

About (2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate

(2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate (PubChem CID 25264572) has the molecular formula C17H14N2O9 and a molecular weight of 390.30 g/mol. Its IUPAC name is (2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate
PubChem CID25264572
Molecular FormulaC17H14N2O9
Molecular Weight390.30 g/mol
Exact Mass390.07
IUPAC Name(2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1cccc(CO[N+](=O)[O-])n1
InChIInChI=1S/C17H14N2O9/c1-11(20)28-15-8-3-2-6-13(15)16(21)25-10-26-17(22)14-7-4-5-12(18-14)9-27-19(23)24/h2-8H,9-10H2,1H3
InChIKeyTVMZXNLIRNHHPS-UHFFFAOYSA-N
XLogP1.69
TPSA144.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate?
The IUPAC name of (2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate (CID 25264572) is (2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for (2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate?
The canonical SMILES for (2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate is CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1cccc(CO[N+](=O)[O-])n1.
What is the InChIKey of (2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate?
The InChIKey is TVMZXNLIRNHHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O9/c1-11(20)28-15-8-3-2-6-13(15)16(21)25-10-26-17(22)14-7-4-5-12(18-14)9-27-19(23)24/h2-8H,9-10H2,1H3.
What are the key properties of (2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate?
(2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate has a molecular weight of 390.30 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxybenzoyl)oxymethyl 6-(nitrooxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 25264572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).