1,1-diaminobutane-2,3-dione

C4H8N2O2 — CID 174747783

IUPAC1,1-diaminobutane-2,3-dione
SMILESCC(=O)C(=O)C(N)N
InChIInChI=1S/C4H8N2O2/c1-2(7)3(8)4(5)6/h4H,5-6H2,1H3
InChIKeyWJMWEEFLBYNXBL-UHFFFAOYSA-N
MW116.12 g/mol
LogP-1.61
Rot. Bonds2

About 1,1-diaminobutane-2,3-dione

1,1-diaminobutane-2,3-dione (PubChem CID 174747783) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is 1,1-diaminobutane-2,3-dione.

Molecular Properties

Compound Name1,1-diaminobutane-2,3-dione
PubChem CID174747783
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name1,1-diaminobutane-2,3-dione
SMILESCC(=O)C(=O)C(N)N
InChIInChI=1S/C4H8N2O2/c1-2(7)3(8)4(5)6/h4H,5-6H2,1H3
InChIKeyWJMWEEFLBYNXBL-UHFFFAOYSA-N
XLogP-1.61
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-1.61
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-diaminopropan-2-one;dihydrochloride
CID 21126739
acetic acid;2,2-diaminoacetic acid
CID 129094898
1,1-dibromobutane-2,3-dione
CID 54234257
(4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione
CID 87113894
acetic acid;ethane-1,1-diamine
CID 157325550
(4S,5S)-4,5-dihydroxyhexane-2,3-dione
CID 57392938
(4R,5R,6R,7R)-4-amino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 22816133
acetic acid;1-aminoethanol
CID 87647185
bromoform;propan-2-one
CID 174299446
4-amino-5-phenylpentane-2,3-dione
CID 20504562
4-amino-5-cyclobutylpentane-2,3-dione
CID 59655547
acetic acid;methyl 2,2-diaminoacetate
CID 175261115

Frequently Asked Questions

What is the IUPAC name of 1,1-diaminobutane-2,3-dione?
The IUPAC name of 1,1-diaminobutane-2,3-dione (CID 174747783) is 1,1-diaminobutane-2,3-dione.
What is the SMILES notation for 1,1-diaminobutane-2,3-dione?
The canonical SMILES for 1,1-diaminobutane-2,3-dione is CC(=O)C(=O)C(N)N.
What is the InChIKey of 1,1-diaminobutane-2,3-dione?
The InChIKey is WJMWEEFLBYNXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2/c1-2(7)3(8)4(5)6/h4H,5-6H2,1H3.
What are the key properties of 1,1-diaminobutane-2,3-dione?
1,1-diaminobutane-2,3-dione has a molecular weight of 116.12 g/mol, XLogP of -1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminobutane-2,3-dione is sourced from PubChem (CID 174747783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).