1-[bis(2-oxopropyl)amino]propan-2-one;hydrate

C9H17NO4 — CID 88695571

IUPAC1-[bis(2-oxopropyl)amino]propan-2-one;hydrate
SMILESCC(=O)CN(CC(C)=O)CC(C)=O.O
InChIInChI=1S/C9H15NO3.H2O/c1-7(11)4-10(5-8(2)12)6-9(3)13;/h4-6H2,1-3H3;1H2
InChIKeyPQDZNEATXQFNPG-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.77
Rot. Bonds6

About 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate

1-[bis(2-oxopropyl)amino]propan-2-one;hydrate (PubChem CID 88695571) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate.

Molecular Properties

Compound Name1-[bis(2-oxopropyl)amino]propan-2-one;hydrate
PubChem CID88695571
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name1-[bis(2-oxopropyl)amino]propan-2-one;hydrate
SMILESCC(=O)CN(CC(C)=O)CC(C)=O.O
InChIInChI=1S/C9H15NO3.H2O/c1-7(11)4-10(5-8(2)12)6-9(3)13;/h4-6H2,1-3H3;1H2
InChIKeyPQDZNEATXQFNPG-UHFFFAOYSA-N
XLogP-0.77
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate?
The IUPAC name of 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate (CID 88695571) is 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate.
What is the SMILES notation for 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate?
The canonical SMILES for 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate is CC(=O)CN(CC(C)=O)CC(C)=O.O.
What is the InChIKey of 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate?
The InChIKey is PQDZNEATXQFNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.H2O/c1-7(11)4-10(5-8(2)12)6-9(3)13;/h4-6H2,1-3H3;1H2.
What are the key properties of 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate?
1-[bis(2-oxopropyl)amino]propan-2-one;hydrate has a molecular weight of 203.24 g/mol, XLogP of -0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-oxopropyl)amino]propan-2-one;hydrate is sourced from PubChem (CID 88695571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).