1-methylazepane-4,5-dione

C7H11NO2 — CID 154317787

IUPAC1-methylazepane-4,5-dione
SMILESCN1CCC(=O)C(=O)CC1
InChIInChI=1S/C7H11NO2/c1-8-4-2-6(9)7(10)3-5-8/h2-5H2,1H3
InChIKeyVFZJKBPCBPYHFD-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.15
Rot. Bonds

About 1-methylazepane-4,5-dione

1-methylazepane-4,5-dione (PubChem CID 154317787) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-methylazepane-4,5-dione.

Molecular Properties

Compound Name1-methylazepane-4,5-dione
PubChem CID154317787
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name1-methylazepane-4,5-dione
SMILESCN1CCC(=O)C(=O)CC1
InChIInChI=1S/C7H11NO2/c1-8-4-2-6(9)7(10)3-5-8/h2-5H2,1H3
InChIKeyVFZJKBPCBPYHFD-UHFFFAOYSA-N
XLogP-0.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.15
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'}

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Related Compounds

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3-hydroxydioxaborirane;1-methylpiperidin-4-one
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1-methylpiperidin-4-imine
CID 22002514
methoxymethane;1-methylazepan-4-one
CID 143907303
1-methyl-1,4-diazepan-5-one;hydrochloride
CID 70700992
2,6-dimethyl-7,8-dihydro-5H-pyrrolo[3,4-d]azepin-4-one
CID 15324712
4,10-dimethyl-1,4,7,10-tetrazabicyclo[5.5.5]heptadecane-13,17-dione
CID 10424666
methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one
CID 175444930
6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one
CID 168786379
benzoic acid;1-methylpiperidin-4-one
CID 155024090
1-methylpiperidine;1-methylpyrrolidin-2-one
CID 18416662

Frequently Asked Questions

What is the IUPAC name of 1-methylazepane-4,5-dione?
The IUPAC name of 1-methylazepane-4,5-dione (CID 154317787) is 1-methylazepane-4,5-dione.
What is the SMILES notation for 1-methylazepane-4,5-dione?
The canonical SMILES for 1-methylazepane-4,5-dione is CN1CCC(=O)C(=O)CC1.
What is the InChIKey of 1-methylazepane-4,5-dione?
The InChIKey is VFZJKBPCBPYHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-8-4-2-6(9)7(10)3-5-8/h2-5H2,1H3.
What are the key properties of 1-methylazepane-4,5-dione?
1-methylazepane-4,5-dione has a molecular weight of 141.17 g/mol, XLogP of -0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylazepane-4,5-dione is sourced from PubChem (CID 154317787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).