(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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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).