[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate

C15H11N3O11 — CID 87858244

IUPAC[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate
SMILESO=C(CCc1ccc(O[N+](=O)[O-])cc1)c1c(O[N+](=O)[O-])cc(O)cc1O[N+](=O)[O-]
InChIInChI=1S/C15H11N3O11/c19-10-7-13(28-17(23)24)15(14(8-10)29-18(25)26)12(20)6-3-9-1-4-11(5-2-9)27-16(21)22/h1-2,4-5,7-8,19H,3,6H2
InChIKeyQQYVPVKUGZCIPF-UHFFFAOYSA-N
MW409.26 g/mol
LogP1.92
Rot. Bonds10

About [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate

[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate (PubChem CID 87858244) has the molecular formula C15H11N3O11 and a molecular weight of 409.26 g/mol. Its IUPAC name is [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate.

Molecular Properties

Compound Name[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate
PubChem CID87858244
Molecular FormulaC15H11N3O11
Molecular Weight409.26 g/mol
Exact Mass409.04
IUPAC Name[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate
SMILESO=C(CCc1ccc(O[N+](=O)[O-])cc1)c1c(O[N+](=O)[O-])cc(O)cc1O[N+](=O)[O-]
InChIInChI=1S/C15H11N3O11/c19-10-7-13(28-17(23)24)15(14(8-10)29-18(25)26)12(20)6-3-9-1-4-11(5-2-9)27-16(21)22/h1-2,4-5,7-8,19H,3,6H2
InChIKeyQQYVPVKUGZCIPF-UHFFFAOYSA-N
XLogP1.92
TPSA194.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate?
The IUPAC name of [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate (CID 87858244) is [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate.
What is the SMILES notation for [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate?
The canonical SMILES for [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate is O=C(CCc1ccc(O[N+](=O)[O-])cc1)c1c(O[N+](=O)[O-])cc(O)cc1O[N+](=O)[O-].
What is the InChIKey of [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate?
The InChIKey is QQYVPVKUGZCIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O11/c19-10-7-13(28-17(23)24)15(14(8-10)29-18(25)26)12(20)6-3-9-1-4-11(5-2-9)27-16(21)22/h1-2,4-5,7-8,19H,3,6H2.
What are the key properties of [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate?
[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate has a molecular weight of 409.26 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate is sourced from PubChem (CID 87858244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).