3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol

C19H19N3O8 — CID 15832505

IUPAC3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol
SMILESCC1(C)OC/C(=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(Cc2cccc(O)c2)O1
InChIInChI=1S/C19H19N3O8/c1-19(2)28-11-15(18(29-19)9-12-4-3-5-14(23)8-12)20-30-17-7-6-13(21(24)25)10-16(17)22(26)27/h3-8,10,18,23H,9,11H2,1-2H3/b20-15+
InChIKeyREYFITARHHDPGX-HMMYKYKNSA-N
MW417.37 g/mol
LogP3.34
Rot. Bonds6

About 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol

3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol (PubChem CID 15832505) has the molecular formula C19H19N3O8 and a molecular weight of 417.37 g/mol. Its IUPAC name is 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol
PubChem CID15832505
Molecular FormulaC19H19N3O8
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC Name3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol
SMILESCC1(C)OC/C(=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(Cc2cccc(O)c2)O1
InChIInChI=1S/C19H19N3O8/c1-19(2)28-11-15(18(29-19)9-12-4-3-5-14(23)8-12)20-30-17-7-6-13(21(24)25)10-16(17)22(26)27/h3-8,10,18,23H,9,11H2,1-2H3/b20-15+
InChIKeyREYFITARHHDPGX-HMMYKYKNSA-N
XLogP3.34
TPSA146.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid
CID 4681812
N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine
CID 2825230
lithium (2,4-dinitrophenyl) sulfite
CID 175163574
(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
CID 15473987
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide
CID 45273090
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
(1R)-1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]ethanol
CID 104890071
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
3-[(2-methyloxiran-2-yl)methoxy]-4-nitrophenol
CID 24758510

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol?
The IUPAC name of 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol (CID 15832505) is 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol.
What is the SMILES notation for 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol?
The canonical SMILES for 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol is CC1(C)OC/C(=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(Cc2cccc(O)c2)O1.
What is the InChIKey of 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol?
The InChIKey is REYFITARHHDPGX-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H19N3O8/c1-19(2)28-11-15(18(29-19)9-12-4-3-5-14(23)8-12)20-30-17-7-6-13(21(24)25)10-16(17)22(26)27/h3-8,10,18,23H,9,11H2,1-2H3/b20-15+.
What are the key properties of 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol?
3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol has a molecular weight of 417.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol is sourced from PubChem (CID 15832505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).