[2-(2-nitrophenyl)-2-oxoethyl] nitrate

C8H6N2O6 — CID 71676932

IUPAC[2-(2-nitrophenyl)-2-oxoethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O6/c11-8(5-16-10(14)15)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2
InChIKeyDJHVEAAJWUJKRG-UHFFFAOYSA-N
MW226.14 g/mol
LogP0.99
Rot. Bonds5

About [2-(2-nitrophenyl)-2-oxoethyl] nitrate

[2-(2-nitrophenyl)-2-oxoethyl] nitrate (PubChem CID 71676932) has the molecular formula C8H6N2O6 and a molecular weight of 226.14 g/mol. Its IUPAC name is [2-(2-nitrophenyl)-2-oxoethyl] nitrate.

Molecular Properties

Compound Name[2-(2-nitrophenyl)-2-oxoethyl] nitrate
PubChem CID71676932
Molecular FormulaC8H6N2O6
Molecular Weight226.14 g/mol
Exact Mass226.02
IUPAC Name[2-(2-nitrophenyl)-2-oxoethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O6/c11-8(5-16-10(14)15)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2
InChIKeyDJHVEAAJWUJKRG-UHFFFAOYSA-N
XLogP0.99
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
benzene;2-nitrobenzoic acid
CID 19891435
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate
CID 135000428
4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one
CID 66840017

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrophenyl)-2-oxoethyl] nitrate?
The IUPAC name of [2-(2-nitrophenyl)-2-oxoethyl] nitrate (CID 71676932) is [2-(2-nitrophenyl)-2-oxoethyl] nitrate.
What is the SMILES notation for [2-(2-nitrophenyl)-2-oxoethyl] nitrate?
The canonical SMILES for [2-(2-nitrophenyl)-2-oxoethyl] nitrate is O=C(CO[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitrophenyl)-2-oxoethyl] nitrate?
The InChIKey is DJHVEAAJWUJKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O6/c11-8(5-16-10(14)15)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2.
What are the key properties of [2-(2-nitrophenyl)-2-oxoethyl] nitrate?
[2-(2-nitrophenyl)-2-oxoethyl] nitrate has a molecular weight of 226.14 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrophenyl)-2-oxoethyl] nitrate is sourced from PubChem (CID 71676932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).