3,4-diaminobutan-2-one

C4H10N2O — CID 21226596

IUPAC3,4-diaminobutan-2-one
SMILESCC(=O)C(N)CN
InChIInChI=1S/C4H10N2O/c1-3(7)4(6)2-5/h4H,2,5-6H2,1H3
InChIKeyHPYKHRGGYKDQIV-UHFFFAOYSA-N
MW102.14 g/mol
LogP-1.14
Rot. Bonds2

About 3,4-diaminobutan-2-one

3,4-diaminobutan-2-one (PubChem CID 21226596) has the molecular formula C4H10N2O and a molecular weight of 102.14 g/mol. Its IUPAC name is 3,4-diaminobutan-2-one.

Molecular Properties

Compound Name3,4-diaminobutan-2-one
PubChem CID21226596
Molecular FormulaC4H10N2O
Molecular Weight102.14 g/mol
Exact Mass102.08
IUPAC Name3,4-diaminobutan-2-one
SMILESCC(=O)C(N)CN
InChIInChI=1S/C4H10N2O/c1-3(7)4(6)2-5/h4H,2,5-6H2,1H3
InChIKeyHPYKHRGGYKDQIV-UHFFFAOYSA-N
XLogP-1.14
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobutan-2-one?
The IUPAC name of 3,4-diaminobutan-2-one (CID 21226596) is 3,4-diaminobutan-2-one.
What is the SMILES notation for 3,4-diaminobutan-2-one?
The canonical SMILES for 3,4-diaminobutan-2-one is CC(=O)C(N)CN.
What is the InChIKey of 3,4-diaminobutan-2-one?
The InChIKey is HPYKHRGGYKDQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O/c1-3(7)4(6)2-5/h4H,2,5-6H2,1H3.
What are the key properties of 3,4-diaminobutan-2-one?
3,4-diaminobutan-2-one has a molecular weight of 102.14 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobutan-2-one is sourced from PubChem (CID 21226596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).