N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide

C8H7NO3 — CID 53432205

IUPACN-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide
SMILESCC(=O)/N=C1\CC(=O)C=CC1=O
InChIInChI=1S/C8H7NO3/c1-5(10)9-7-4-6(11)2-3-8(7)12/h2-3H,4H2,1H3/b9-7+
InChIKeyVTCDEJZIEHTNBC-VQHVLOKHSA-N
MW165.15 g/mol
LogP0.07
Rot. Bonds

About N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide

N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide (PubChem CID 53432205) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide
PubChem CID53432205
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC NameN-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide
SMILESCC(=O)/N=C1\CC(=O)C=CC1=O
InChIInChI=1S/C8H7NO3/c1-5(10)9-7-4-6(11)2-3-8(7)12/h2-3H,4H2,1H3/b9-7+
InChIKeyVTCDEJZIEHTNBC-VQHVLOKHSA-N
XLogP0.07
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide?
The IUPAC name of N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide (CID 53432205) is N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide.
What is the SMILES notation for N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide?
The canonical SMILES for N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide is CC(=O)/N=C1\CC(=O)C=CC1=O.
What is the InChIKey of N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide?
The InChIKey is VTCDEJZIEHTNBC-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H7NO3/c1-5(10)9-7-4-6(11)2-3-8(7)12/h2-3H,4H2,1H3/b9-7+.
What are the key properties of N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide?
N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide has a molecular weight of 165.15 g/mol, XLogP of 0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide is sourced from PubChem (CID 53432205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).