3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine

C16H16N2O5 — CID 66655554

IUPAC3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine
SMILESO=[N+]([O-])c1cnccc1[C@H]1OC[C@H](COCc2ccccc2)O1
InChIInChI=1S/C16H16N2O5/c19-18(20)15-8-17-7-6-14(15)16-22-11-13(23-16)10-21-9-12-4-2-1-3-5-12/h1-8,13,16H,9-11H2/t13-,16-/m0/s1
InChIKeyNQTBOLCMLGNAPF-BBRMVZONSA-N
MW316.31 g/mol
LogP2.62
Rot. Bonds6

About 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine

3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine (PubChem CID 66655554) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine.

Molecular Properties

Compound Name3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine
PubChem CID66655554
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine
SMILESO=[N+]([O-])c1cnccc1[C@H]1OC[C@H](COCc2ccccc2)O1
InChIInChI=1S/C16H16N2O5/c19-18(20)15-8-17-7-6-14(15)16-22-11-13(23-16)10-21-9-12-4-2-1-3-5-12/h1-8,13,16H,9-11H2/t13-,16-/m0/s1
InChIKeyNQTBOLCMLGNAPF-BBRMVZONSA-N
XLogP2.62
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

[(2R,4R)-2-(3-nitro-4-pyridinyl)-1,3-dioxan-4-yl]methanol
CID 66652542
3-(oxiran-2-ylmethoxymethyl)pyridine
CID 23054420
(2R)-2-[(4-nitrophenyl)methoxymethyl]oxirane
CID 129386146
6-(3-nitro-4-pyridinyl)oxane-3,4-diol
CID 123522109
2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane
CID 163898082
[2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate
CID 177109460
nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88773027
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534
iridium;2-(phenylmethoxymethyl)oxirane;pyridine
CID 87856687
(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane
CID 70623575
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
oxolane;(2R)-2-(phenylmethoxymethyl)oxirane
CID 175076963

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine?
The IUPAC name of 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine (CID 66655554) is 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine.
What is the SMILES notation for 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine?
The canonical SMILES for 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine is O=[N+]([O-])c1cnccc1[C@H]1OC[C@H](COCc2ccccc2)O1.
What is the InChIKey of 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine?
The InChIKey is NQTBOLCMLGNAPF-BBRMVZONSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-18(20)15-8-17-7-6-14(15)16-22-11-13(23-16)10-21-9-12-4-2-1-3-5-12/h1-8,13,16H,9-11H2/t13-,16-/m0/s1.
What are the key properties of 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine?
3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine has a molecular weight of 316.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine is sourced from PubChem (CID 66655554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).