[6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate

C15H12N2O6 — CID 155196123

IUPAC[6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate
SMILESO=Cc1ccc(C=O)c(OCc2cccc(CO[N+](=O)[O-])n2)c1
InChIInChI=1S/C15H12N2O6/c18-7-11-4-5-12(8-19)15(6-11)22-9-13-2-1-3-14(16-13)10-23-17(20)21/h1-8H,9-10H2
InChIKeyLVRFUXOPORKTQK-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.99
Rot. Bonds8

About [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate

[6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate (PubChem CID 155196123) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate.

Molecular Properties

Compound Name[6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate
PubChem CID155196123
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name[6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate
SMILESO=Cc1ccc(C=O)c(OCc2cccc(CO[N+](=O)[O-])n2)c1
InChIInChI=1S/C15H12N2O6/c18-7-11-4-5-12(8-19)15(6-11)22-9-13-2-1-3-14(16-13)10-23-17(20)21/h1-8H,9-10H2
InChIKeyLVRFUXOPORKTQK-UHFFFAOYSA-N
XLogP1.99
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-ethyl-2-pyridinyl)methoxy]-5-(hydroxymethyl)benzaldehyde
CID 122466227
3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 79267100
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
3-fluoro-4-(quinolin-2-ylmethoxy)benzaldehyde
CID 103850104
4-hydroxy-3-[(2-nitrophenyl)methoxy]benzaldehyde
CID 158803973
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate
CID 158124338
3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
CID 115886860
2-[2-(2-methoxyethoxy)ethoxy]terephthalaldehyde
CID 175893461
4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde
CID 8951271

Frequently Asked Questions

What is the IUPAC name of [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate?
The IUPAC name of [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate (CID 155196123) is [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate.
What is the SMILES notation for [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate?
The canonical SMILES for [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate is O=Cc1ccc(C=O)c(OCc2cccc(CO[N+](=O)[O-])n2)c1.
What is the InChIKey of [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate?
The InChIKey is LVRFUXOPORKTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c18-7-11-4-5-12(8-19)15(6-11)22-9-13-2-1-3-14(16-13)10-23-17(20)21/h1-8H,9-10H2.
What are the key properties of [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate?
[6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate has a molecular weight of 316.27 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,5-diformylphenoxy)methyl]-2-pyridinyl]methyl nitrate is sourced from PubChem (CID 155196123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).