1-aminobutane-2,3-dione;azane

C4H10N2O2 — CID 87428205

IUPAC1-aminobutane-2,3-dione;azane
SMILESCC(=O)C(=O)CN.N
InChIInChI=1S/C4H7NO2.H3N/c1-3(6)4(7)2-5;/h2,5H2,1H3;1H3
InChIKeyNHEJGKDPKMCYOR-UHFFFAOYSA-N
MW118.14 g/mol
LogP-0.73
Rot. Bonds2

About 1-aminobutane-2,3-dione;azane

1-aminobutane-2,3-dione;azane (PubChem CID 87428205) has the molecular formula C4H10N2O2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 1-aminobutane-2,3-dione;azane.

Molecular Properties

Compound Name1-aminobutane-2,3-dione;azane
PubChem CID87428205
Molecular FormulaC4H10N2O2
Molecular Weight118.14 g/mol
Exact Mass118.07
IUPAC Name1-aminobutane-2,3-dione;azane
SMILESCC(=O)C(=O)CN.N
InChIInChI=1S/C4H7NO2.H3N/c1-3(6)4(7)2-5;/h2,5H2,1H3;1H3
InChIKeyNHEJGKDPKMCYOR-UHFFFAOYSA-N
XLogP-0.73
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-aminobutane-2,3-dione;azane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;2-aminoacetic acid;azane
CID 175048501
neodymium;pentane-2,3-dione
CID 160925961
trisodium;2-aminoacetate;diacetate
CID 20975811
2-aminoacetate;iron(3+);diacetate
CID 174987571
disodium;ethane-1,2-diamine;diacetate;dihydrate
CID 172826063
magnesium;2-aminoacetic acid;diacetate
CID 172709967
copper;bis(2-aminoacetate);hydrate
CID 139067245
sodium;azane;acetate;hydrate
CID 173286300
acetic acid;methanediamine
CID 162329452
sodium;2-aminoacetate;methanol
CID 175901893
CID 161186115
CID 161186115
bis(ethane-1,2-diamine);platinum(2+);diacetate
CID 175317527

Frequently Asked Questions

What is the IUPAC name of 1-aminobutane-2,3-dione;azane?
The IUPAC name of 1-aminobutane-2,3-dione;azane (CID 87428205) is 1-aminobutane-2,3-dione;azane.
What is the SMILES notation for 1-aminobutane-2,3-dione;azane?
The canonical SMILES for 1-aminobutane-2,3-dione;azane is CC(=O)C(=O)CN.N.
What is the InChIKey of 1-aminobutane-2,3-dione;azane?
The InChIKey is NHEJGKDPKMCYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.H3N/c1-3(6)4(7)2-5;/h2,5H2,1H3;1H3.
What are the key properties of 1-aminobutane-2,3-dione;azane?
1-aminobutane-2,3-dione;azane has a molecular weight of 118.14 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutane-2,3-dione;azane is sourced from PubChem (CID 87428205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).