pentane-2,4-dione;propane-1,2-diamine

C8H18N2O2 — CID 88814334

IUPACpentane-2,4-dione;propane-1,2-diamine
SMILESCC(=O)CC(C)=O.CC(N)CN
InChIInChI=1S/C5H8O2.C3H10N2/c1-4(6)3-5(2)7;1-3(5)2-4/h3H2,1-2H3;3H,2,4-5H2,1H3
InChIKeyWAIQCDAWLDFCLO-UHFFFAOYSA-N
MW174.24 g/mol
LogP-0.15
Rot. Bonds3

About pentane-2,4-dione;propane-1,2-diamine

pentane-2,4-dione;propane-1,2-diamine (PubChem CID 88814334) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is pentane-2,4-dione;propane-1,2-diamine.

Molecular Properties

Compound Namepentane-2,4-dione;propane-1,2-diamine
PubChem CID88814334
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Namepentane-2,4-dione;propane-1,2-diamine
SMILESCC(=O)CC(C)=O.CC(N)CN
InChIInChI=1S/C5H8O2.C3H10N2/c1-4(6)3-5(2)7;1-3(5)2-4/h3H2,1-2H3;3H,2,4-5H2,1H3
InChIKeyWAIQCDAWLDFCLO-UHFFFAOYSA-N
XLogP-0.15
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 173365109
CID 173365109
(2S)-propane-1,2-diamine
CID 642322
Lithium pentane-2,4-dione
CID 86735745
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
palladium;propane-1,2-diamine
CID 87255476
CID 87579488
CID 87579488
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
nickel;pentane-2,4-dione
CID 158705791

Frequently Asked Questions

What is the IUPAC name of pentane-2,4-dione;propane-1,2-diamine?
The IUPAC name of pentane-2,4-dione;propane-1,2-diamine (CID 88814334) is pentane-2,4-dione;propane-1,2-diamine.
What is the SMILES notation for pentane-2,4-dione;propane-1,2-diamine?
The canonical SMILES for pentane-2,4-dione;propane-1,2-diamine is CC(=O)CC(C)=O.CC(N)CN.
What is the InChIKey of pentane-2,4-dione;propane-1,2-diamine?
The InChIKey is WAIQCDAWLDFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H10N2/c1-4(6)3-5(2)7;1-3(5)2-4/h3H2,1-2H3;3H,2,4-5H2,1H3.
What are the key properties of pentane-2,4-dione;propane-1,2-diamine?
pentane-2,4-dione;propane-1,2-diamine has a molecular weight of 174.24 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-dione;propane-1,2-diamine is sourced from PubChem (CID 88814334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).