3-amino-4-methylhexane-2,5-dione

C7H13NO2 — CID 59986048

IUPAC3-amino-4-methylhexane-2,5-dione
SMILESCC(=O)C(C)C(N)C(C)=O
InChIInChI=1S/C7H13NO2/c1-4(5(2)9)7(8)6(3)10/h4,7H,8H2,1-3H3
InChIKeyUMXTWRUIXRSWJX-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.13
Rot. Bonds3

About 3-amino-4-methylhexane-2,5-dione

3-amino-4-methylhexane-2,5-dione (PubChem CID 59986048) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 3-amino-4-methylhexane-2,5-dione.

Molecular Properties

Compound Name3-amino-4-methylhexane-2,5-dione
PubChem CID59986048
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name3-amino-4-methylhexane-2,5-dione
SMILESCC(=O)C(C)C(N)C(C)=O
InChIInChI=1S/C7H13NO2/c1-4(5(2)9)7(8)6(3)10/h4,7H,8H2,1-3H3
InChIKeyUMXTWRUIXRSWJX-UHFFFAOYSA-N
XLogP0.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylhexane-2,5-dione?
The IUPAC name of 3-amino-4-methylhexane-2,5-dione (CID 59986048) is 3-amino-4-methylhexane-2,5-dione.
What is the SMILES notation for 3-amino-4-methylhexane-2,5-dione?
The canonical SMILES for 3-amino-4-methylhexane-2,5-dione is CC(=O)C(C)C(N)C(C)=O.
What is the InChIKey of 3-amino-4-methylhexane-2,5-dione?
The InChIKey is UMXTWRUIXRSWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4(5(2)9)7(8)6(3)10/h4,7H,8H2,1-3H3.
What are the key properties of 3-amino-4-methylhexane-2,5-dione?
3-amino-4-methylhexane-2,5-dione has a molecular weight of 143.19 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylhexane-2,5-dione is sourced from PubChem (CID 59986048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).