[nitrooxy-(4-nitrophenyl)methyl] nitrate

C7H5N3O8 — CID 15731305

IUPAC[nitrooxy-(4-nitrophenyl)methyl] nitrate
SMILESO=[N+]([O-])OC(O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5N3O8/c11-8(12)6-3-1-5(2-4-6)7(17-9(13)14)18-10(15)16/h1-4,7H
InChIKeyNCGLTONRIMWOAQ-UHFFFAOYSA-N
MW259.13 g/mol
LogP1.01
Rot. Bonds6

About [nitrooxy-(4-nitrophenyl)methyl] nitrate

[nitrooxy-(4-nitrophenyl)methyl] nitrate (PubChem CID 15731305) has the molecular formula C7H5N3O8 and a molecular weight of 259.13 g/mol. Its IUPAC name is [nitrooxy-(4-nitrophenyl)methyl] nitrate.

Molecular Properties

Compound Name[nitrooxy-(4-nitrophenyl)methyl] nitrate
PubChem CID15731305
Molecular FormulaC7H5N3O8
Molecular Weight259.13 g/mol
Exact Mass259.01
IUPAC Name[nitrooxy-(4-nitrophenyl)methyl] nitrate
SMILESO=[N+]([O-])OC(O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5N3O8/c11-8(12)6-3-1-5(2-4-6)7(17-9(13)14)18-10(15)16/h1-4,7H
InChIKeyNCGLTONRIMWOAQ-UHFFFAOYSA-N
XLogP1.01
TPSA147.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
[2-nitro-2-(4-nitrophenyl)ethyl] nitrate
CID 10611142
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid
CID 88716025
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140

Frequently Asked Questions

What is the IUPAC name of [nitrooxy-(4-nitrophenyl)methyl] nitrate?
The IUPAC name of [nitrooxy-(4-nitrophenyl)methyl] nitrate (CID 15731305) is [nitrooxy-(4-nitrophenyl)methyl] nitrate.
What is the SMILES notation for [nitrooxy-(4-nitrophenyl)methyl] nitrate?
The canonical SMILES for [nitrooxy-(4-nitrophenyl)methyl] nitrate is O=[N+]([O-])OC(O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [nitrooxy-(4-nitrophenyl)methyl] nitrate?
The InChIKey is NCGLTONRIMWOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O8/c11-8(12)6-3-1-5(2-4-6)7(17-9(13)14)18-10(15)16/h1-4,7H.
What are the key properties of [nitrooxy-(4-nitrophenyl)methyl] nitrate?
[nitrooxy-(4-nitrophenyl)methyl] nitrate has a molecular weight of 259.13 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [nitrooxy-(4-nitrophenyl)methyl] nitrate is sourced from PubChem (CID 15731305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).