4-amino-4-methylcyclohexane-1,3-dione

C7H11NO2 — CID 158254784

IUPAC4-amino-4-methylcyclohexane-1,3-dione
SMILESCC1(N)CCC(=O)CC1=O
InChIInChI=1S/C7H11NO2/c1-7(8)3-2-5(9)4-6(7)10/h2-4,8H2,1H3
InChIKeyGBJYKBKJRDVOET-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.03
Rot. Bonds

About 4-amino-4-methylcyclohexane-1,3-dione

4-amino-4-methylcyclohexane-1,3-dione (PubChem CID 158254784) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-amino-4-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name4-amino-4-methylcyclohexane-1,3-dione
PubChem CID158254784
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name4-amino-4-methylcyclohexane-1,3-dione
SMILESCC1(N)CCC(=O)CC1=O
InChIInChI=1S/C7H11NO2/c1-7(8)3-2-5(9)4-6(7)10/h2-4,8H2,1H3
InChIKeyGBJYKBKJRDVOET-UHFFFAOYSA-N
XLogP0.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylcyclohexane-1,3-dione?
The IUPAC name of 4-amino-4-methylcyclohexane-1,3-dione (CID 158254784) is 4-amino-4-methylcyclohexane-1,3-dione.
What is the SMILES notation for 4-amino-4-methylcyclohexane-1,3-dione?
The canonical SMILES for 4-amino-4-methylcyclohexane-1,3-dione is CC1(N)CCC(=O)CC1=O.
What is the InChIKey of 4-amino-4-methylcyclohexane-1,3-dione?
The InChIKey is GBJYKBKJRDVOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-7(8)3-2-5(9)4-6(7)10/h2-4,8H2,1H3.
What are the key properties of 4-amino-4-methylcyclohexane-1,3-dione?
4-amino-4-methylcyclohexane-1,3-dione has a molecular weight of 141.17 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylcyclohexane-1,3-dione is sourced from PubChem (CID 158254784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).