2-(3,4-dioxocyclohexyl)acetamide

C8H11NO3 — CID 167051980

IUPAC2-(3,4-dioxocyclohexyl)acetamide
SMILESNC(=O)CC1CCC(=O)C(=O)C1
InChIInChI=1S/C8H11NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h5H,1-4H2,(H2,9,12)
InChIKeyVIJQVCSMSNSZAD-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.20
Rot. Bonds2

About 2-(3,4-dioxocyclohexyl)acetamide

2-(3,4-dioxocyclohexyl)acetamide (PubChem CID 167051980) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(3,4-dioxocyclohexyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dioxocyclohexyl)acetamide
PubChem CID167051980
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-(3,4-dioxocyclohexyl)acetamide
SMILESNC(=O)CC1CCC(=O)C(=O)C1
InChIInChI=1S/C8H11NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h5H,1-4H2,(H2,9,12)
InChIKeyVIJQVCSMSNSZAD-UHFFFAOYSA-N
XLogP-0.20
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(3,4-dioxocyclohexyl)-N,N-dimethylacetamide
CID 164948722
2-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
CID 142249158
2-cyclodecylacetamide
CID 150110792
2-(2,5-dioxo-1,4-diazecan-7-yl)acetamide
CID 59864061
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 131876575
2-[(1R,3S)-3-methoxycyclopentyl]acetamide
CID 66658850
2-(4-methylcyclohexyl)acetamide;hydrochloride
CID 169091321
2-(dioxolan-4-yl)acetamide
CID 87931797
2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride
CID 86695173
ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate
CID 121000789
2-(3-methylcyclobutyl)acetamide
CID 145484105
2-[(2S)-4-oxo-2,3-dihydro-1H-quinolin-2-yl]acetamide
CID 68879518

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dioxocyclohexyl)acetamide?
The IUPAC name of 2-(3,4-dioxocyclohexyl)acetamide (CID 167051980) is 2-(3,4-dioxocyclohexyl)acetamide.
What is the SMILES notation for 2-(3,4-dioxocyclohexyl)acetamide?
The canonical SMILES for 2-(3,4-dioxocyclohexyl)acetamide is NC(=O)CC1CCC(=O)C(=O)C1.
What is the InChIKey of 2-(3,4-dioxocyclohexyl)acetamide?
The InChIKey is VIJQVCSMSNSZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h5H,1-4H2,(H2,9,12).
What are the key properties of 2-(3,4-dioxocyclohexyl)acetamide?
2-(3,4-dioxocyclohexyl)acetamide has a molecular weight of 169.18 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dioxocyclohexyl)acetamide is sourced from PubChem (CID 167051980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).