[2-nitro-2-(4-nitrophenyl)ethyl] nitrate

C8H7N3O7 — CID 10611142

IUPAC[2-nitro-2-(4-nitrophenyl)ethyl] nitrate
SMILESO=[N+]([O-])OCC(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C8H7N3O7/c12-9(13)7-3-1-6(2-4-7)8(10(14)15)5-18-11(16)17/h1-4,8H,5H2
InChIKeyODSVOJRFOGKQAY-UHFFFAOYSA-N
MW257.16 g/mol
LogP1.12
Rot. Bonds6

About [2-nitro-2-(4-nitrophenyl)ethyl] nitrate

[2-nitro-2-(4-nitrophenyl)ethyl] nitrate (PubChem CID 10611142) has the molecular formula C8H7N3O7 and a molecular weight of 257.16 g/mol. Its IUPAC name is [2-nitro-2-(4-nitrophenyl)ethyl] nitrate.

Molecular Properties

Compound Name[2-nitro-2-(4-nitrophenyl)ethyl] nitrate
PubChem CID10611142
Molecular FormulaC8H7N3O7
Molecular Weight257.16 g/mol
Exact Mass257.03
IUPAC Name[2-nitro-2-(4-nitrophenyl)ethyl] nitrate
SMILESO=[N+]([O-])OCC(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C8H7N3O7/c12-9(13)7-3-1-6(2-4-7)8(10(14)15)5-18-11(16)17/h1-4,8H,5H2
InChIKeyODSVOJRFOGKQAY-UHFFFAOYSA-N
XLogP1.12
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607
bis(4-nitrophenyl)methanol
CID 12768612
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
[nitrooxy-(4-nitrophenyl)methyl] nitrate
CID 15731305
1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
1-(difluoromethyl)-4-nitrobenzene
CID 640443
3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
CID 151398704

Frequently Asked Questions

What is the IUPAC name of [2-nitro-2-(4-nitrophenyl)ethyl] nitrate?
The IUPAC name of [2-nitro-2-(4-nitrophenyl)ethyl] nitrate (CID 10611142) is [2-nitro-2-(4-nitrophenyl)ethyl] nitrate.
What is the SMILES notation for [2-nitro-2-(4-nitrophenyl)ethyl] nitrate?
The canonical SMILES for [2-nitro-2-(4-nitrophenyl)ethyl] nitrate is O=[N+]([O-])OCC(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of [2-nitro-2-(4-nitrophenyl)ethyl] nitrate?
The InChIKey is ODSVOJRFOGKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O7/c12-9(13)7-3-1-6(2-4-7)8(10(14)15)5-18-11(16)17/h1-4,8H,5H2.
What are the key properties of [2-nitro-2-(4-nitrophenyl)ethyl] nitrate?
[2-nitro-2-(4-nitrophenyl)ethyl] nitrate has a molecular weight of 257.16 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-2-(4-nitrophenyl)ethyl] nitrate is sourced from PubChem (CID 10611142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).