[3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate

C17H16N2O6 — CID 10134411

IUPAC[3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate
SMILESCC(=O)Cc1ccccc1C(=O)OCc1ncccc1CO[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-12(20)9-13-5-2-3-7-15(13)17(21)24-11-16-14(6-4-8-18-16)10-25-19(22)23/h2-8H,9-11H2,1H3
InChIKeyMXXDDDUCHFIAEI-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.28
Rot. Bonds8

About [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate

[3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate (PubChem CID 10134411) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate
PubChem CID10134411
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate
SMILESCC(=O)Cc1ccccc1C(=O)OCc1ncccc1CO[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-12(20)9-13-5-2-3-7-15(13)17(21)24-11-16-14(6-4-8-18-16)10-25-19(22)23/h2-8H,9-11H2,1H3
InChIKeyMXXDDDUCHFIAEI-UHFFFAOYSA-N
XLogP2.28
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate?
The IUPAC name of [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate (CID 10134411) is [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate.
What is the SMILES notation for [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate?
The canonical SMILES for [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate is CC(=O)Cc1ccccc1C(=O)OCc1ncccc1CO[N+](=O)[O-].
What is the InChIKey of [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate?
The InChIKey is MXXDDDUCHFIAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-12(20)9-13-5-2-3-7-15(13)17(21)24-11-16-14(6-4-8-18-16)10-25-19(22)23/h2-8H,9-11H2,1H3.
What are the key properties of [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate?
[3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate has a molecular weight of 344.32 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate is sourced from PubChem (CID 10134411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).