N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide

C8H6N2O5 — CID 101095460

IUPACN-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
SMILESCC(=O)NC1=CC(=O)C([N+](=O)[O-])=CC1=O
InChIInChI=1S/C8H6N2O5/c1-4(11)9-5-2-8(13)6(10(14)15)3-7(5)12/h2-3H,1H3,(H,9,11)
InChIKeyLZNDUQROCDVTRI-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.68
Rot. Bonds2

About N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide

N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide (PubChem CID 101095460) has the molecular formula C8H6N2O5 and a molecular weight of 210.15 g/mol. Its IUPAC name is N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
PubChem CID101095460
Molecular FormulaC8H6N2O5
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC NameN-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
SMILESCC(=O)NC1=CC(=O)C([N+](=O)[O-])=CC1=O
InChIInChI=1S/C8H6N2O5/c1-4(11)9-5-2-8(13)6(10(14)15)3-7(5)12/h2-3H,1H3,(H,9,11)
InChIKeyLZNDUQROCDVTRI-UHFFFAOYSA-N
XLogP-0.68
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'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 N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide?
The IUPAC name of N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide (CID 101095460) is N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide?
The canonical SMILES for N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide is CC(=O)NC1=CC(=O)C([N+](=O)[O-])=CC1=O.
What is the InChIKey of N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide?
The InChIKey is LZNDUQROCDVTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5/c1-4(11)9-5-2-8(13)6(10(14)15)3-7(5)12/h2-3H,1H3,(H,9,11).
What are the key properties of N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide?
N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide has a molecular weight of 210.15 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide is sourced from PubChem (CID 101095460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).