(3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate

C8H6N2O7 — CID 3557277

IUPAC(3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate
SMILESCC(=O)OC1C=C([N+](=O)[O-])C(=O)C([N+](=O)[O-])=C1
InChIInChI=1S/C8H6N2O7/c1-4(11)17-5-2-6(9(13)14)8(12)7(3-5)10(15)16/h2-3,5H,1H3
InChIKeyJTEWWSKMDPJXMA-UHFFFAOYSA-N
MW242.14 g/mol
LogP-0.18
Rot. Bonds3

About (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate

(3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate (PubChem CID 3557277) has the molecular formula C8H6N2O7 and a molecular weight of 242.14 g/mol. Its IUPAC name is (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate
PubChem CID3557277
Molecular FormulaC8H6N2O7
Molecular Weight242.14 g/mol
Exact Mass242.02
IUPAC Name(3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate
SMILESCC(=O)OC1C=C([N+](=O)[O-])C(=O)C([N+](=O)[O-])=C1
InChIInChI=1S/C8H6N2O7/c1-4(11)17-5-2-6(9(13)14)8(12)7(3-5)10(15)16/h2-3,5H,1H3
InChIKeyJTEWWSKMDPJXMA-UHFFFAOYSA-N
XLogP-0.18
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 5-0.18
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

4-methoxy-2-nitrocyclohexa-2,5-dien-1-one
CID 100936302
(4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate
CID 14663810
(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) acetate
CID 135170500
(3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate
CID 142071577
(2-iodo-5-nitrophenyl) acetate
CID 11347338
[(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102239484
N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
CID 101095460
4-amino-5-methoxy-3-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 156777486
[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate
CID 27871435
acetyl acetate;nitrobenzene
CID 172833883
[(1R)-3-nitro-1H-isochromen-1-yl] acetate
CID 175047437
(1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate
CID 150005496

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate?
The IUPAC name of (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate (CID 3557277) is (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate.
What is the SMILES notation for (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate?
The canonical SMILES for (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate is CC(=O)OC1C=C([N+](=O)[O-])C(=O)C([N+](=O)[O-])=C1.
What is the InChIKey of (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate?
The InChIKey is JTEWWSKMDPJXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O7/c1-4(11)17-5-2-6(9(13)14)8(12)7(3-5)10(15)16/h2-3,5H,1H3.
What are the key properties of (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate?
(3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate has a molecular weight of 242.14 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate is sourced from PubChem (CID 3557277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).