N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide

C8H7NO3 — CID 91171916

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

About N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide

N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide (PubChem CID 91171916) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide
PubChem CID91171916
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC NameN-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C=CC(=O)C(=O)C1
InChIInChI=1S/C8H7NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-3H,4H2,1H3/b9-6+
InChIKeyLUMSYRHSEJDHSN-RMKNXTFCSA-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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide?
The IUPAC name of N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide (CID 91171916) is N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide.
What is the SMILES notation for N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide?
The canonical SMILES for N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide is CC(=O)/N=C1\C=CC(=O)C(=O)C1.
What is the InChIKey of N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide?
The InChIKey is LUMSYRHSEJDHSN-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H7NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-3H,4H2,1H3/b9-6+.
What are the key properties of N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide?
N-(4,5-dioxocyclohex-2-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-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide is sourced from PubChem (CID 91171916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).