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

C15H11N3O11 — CID 91597718

IUPAC[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate
SMILESO=C(Cc1ccc(O[N+](=O)[O-])cc1)Cc1c(O[N+](=O)[O-])cc(O)cc1O[N+](=O)[O-]
InChIInChI=1S/C15H11N3O11/c19-10(5-9-1-3-12(4-2-9)27-16(21)22)6-13-14(28-17(23)24)7-11(20)8-15(13)29-18(25)26/h1-4,7-8,20H,5-6H2
InChIKeyJTYDSRINTCYAKB-UHFFFAOYSA-N
MW409.26 g/mol
LogP1.46
Rot. Bonds10

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

[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate (PubChem CID 91597718) 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)-2-oxopropyl]phenyl] nitrate.

Molecular Properties

Compound Name[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate
PubChem CID91597718
Molecular FormulaC15H11N3O11
Molecular Weight409.26 g/mol
Exact Mass409.04
IUPAC Name[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate
SMILESO=C(Cc1ccc(O[N+](=O)[O-])cc1)Cc1c(O[N+](=O)[O-])cc(O)cc1O[N+](=O)[O-]
InChIInChI=1S/C15H11N3O11/c19-10(5-9-1-3-12(4-2-9)27-16(21)22)6-13-14(28-17(23)24)7-11(20)8-15(13)29-18(25)26/h1-4,7-8,20H,5-6H2
InChIKeyJTYDSRINTCYAKB-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
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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Related Compounds

[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate
CID 87858244
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one
CID 68982420
1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one
CID 156637989
(2S)-2-amino-3-(4-nitrooxyphenyl)propanoic acid;silver
CID 174523785
methyl 2-[3,5-dimethoxy-2-[3-(4-methoxyphenyl)-2-oxopropyl]phenoxy]acetate
CID 70426379
(4-sulfanylphenyl) nitrate
CID 126638144
[5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate
CID 138625056
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
CID 174322695
CID 174322695
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate?
The IUPAC name of [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate (CID 91597718) is [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate.
What is the SMILES notation for [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate?
The canonical SMILES for [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate is O=C(Cc1ccc(O[N+](=O)[O-])cc1)Cc1c(O[N+](=O)[O-])cc(O)cc1O[N+](=O)[O-].
What is the InChIKey of [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate?
The InChIKey is JTYDSRINTCYAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O11/c19-10(5-9-1-3-12(4-2-9)27-16(21)22)6-13-14(28-17(23)24)7-11(20)8-15(13)29-18(25)26/h1-4,7-8,20H,5-6H2.
What are the key properties of [4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate?
[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate has a molecular weight of 409.26 g/mol, XLogP of 1.46, 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)-2-oxopropyl]phenyl] nitrate is sourced from PubChem (CID 91597718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).