3-[bis(2-oxopropyl)amino]pentane-2,4-dione

C11H17NO4 — CID 90473098

IUPAC3-[bis(2-oxopropyl)amino]pentane-2,4-dione
SMILESCC(=O)CN(CC(C)=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C11H17NO4/c1-7(13)5-12(6-8(2)14)11(9(3)15)10(4)16/h11H,5-6H2,1-4H3
InChIKeyQFYNEFIRFRWVCI-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.01
Rot. Bonds7

About 3-[bis(2-oxopropyl)amino]pentane-2,4-dione

3-[bis(2-oxopropyl)amino]pentane-2,4-dione (PubChem CID 90473098) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[bis(2-oxopropyl)amino]pentane-2,4-dione.

Molecular Properties

Compound Name3-[bis(2-oxopropyl)amino]pentane-2,4-dione
PubChem CID90473098
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-[bis(2-oxopropyl)amino]pentane-2,4-dione
SMILESCC(=O)CN(CC(C)=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C11H17NO4/c1-7(13)5-12(6-8(2)14)11(9(3)15)10(4)16/h11H,5-6H2,1-4H3
InChIKeyQFYNEFIRFRWVCI-UHFFFAOYSA-N
XLogP0.01
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-oxopropyl(propan-2-yl)amino]propan-2-one
CID 59404270
1-[propan-2-yl(propyl)amino]propan-2-one
CID 43795396
1-[bis(2-oxopropyl)amino]propan-2-one;hydrate
CID 88695571
1-[3-aminopropyl(propan-2-yl)amino]propan-2-one
CID 89029623
3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
CID 62036211
2-[2-carboxyethyl(2-oxopropyl)amino]propanoic acid
CID 82329086
ethane;1-[methyl(propan-2-yl)amino]propan-2-one
CID 178033962
3-amino-4-methylpentan-2-one;1-(dimethylamino)propan-2-one
CID 158014826
3-[1-hydroxybutan-2-yl(2-oxopropyl)amino]propanoic acid
CID 82329128
ethane;1-[ethyl(methyl)amino]propan-2-one
CID 142250702
1-[2,2-diphenylethyl(propan-2-yl)amino]propan-2-one
CID 70849636
N-(2-oxopropyl)-N-propan-2-ylformamide
CID 91405611

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-oxopropyl)amino]pentane-2,4-dione?
The IUPAC name of 3-[bis(2-oxopropyl)amino]pentane-2,4-dione (CID 90473098) is 3-[bis(2-oxopropyl)amino]pentane-2,4-dione.
What is the SMILES notation for 3-[bis(2-oxopropyl)amino]pentane-2,4-dione?
The canonical SMILES for 3-[bis(2-oxopropyl)amino]pentane-2,4-dione is CC(=O)CN(CC(C)=O)C(C(C)=O)C(C)=O.
What is the InChIKey of 3-[bis(2-oxopropyl)amino]pentane-2,4-dione?
The InChIKey is QFYNEFIRFRWVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(13)5-12(6-8(2)14)11(9(3)15)10(4)16/h11H,5-6H2,1-4H3.
What are the key properties of 3-[bis(2-oxopropyl)amino]pentane-2,4-dione?
3-[bis(2-oxopropyl)amino]pentane-2,4-dione has a molecular weight of 227.26 g/mol, XLogP of 0.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-oxopropyl)amino]pentane-2,4-dione is sourced from PubChem (CID 90473098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).