1,1-diaminopropan-2-one;dihydrochloride

C3H10Cl2N2O — CID 21126739

IUPAC1,1-diaminopropan-2-one;dihydrochloride
SMILESCC(=O)C(N)N.Cl.Cl
InChIInChI=1S/C3H8N2O.2ClH/c1-2(6)3(4)5;;/h3H,4-5H2,1H3;2*1H
InChIKeyIHAVUGIJDMXANG-UHFFFAOYSA-N
MW161.03 g/mol
LogP-0.34
Rot. Bonds1

About 1,1-diaminopropan-2-one;dihydrochloride

1,1-diaminopropan-2-one;dihydrochloride (PubChem CID 21126739) has the molecular formula C3H10Cl2N2O and a molecular weight of 161.03 g/mol. Its IUPAC name is 1,1-diaminopropan-2-one;dihydrochloride.

Molecular Properties

Compound Name1,1-diaminopropan-2-one;dihydrochloride
PubChem CID21126739
Molecular FormulaC3H10Cl2N2O
Molecular Weight161.03 g/mol
Exact Mass160.02
IUPAC Name1,1-diaminopropan-2-one;dihydrochloride
SMILESCC(=O)C(N)N.Cl.Cl
InChIInChI=1S/C3H8N2O.2ClH/c1-2(6)3(4)5;;/h3H,4-5H2,1H3;2*1H
InChIKeyIHAVUGIJDMXANG-UHFFFAOYSA-N
XLogP-0.34
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.03
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diaminopropan-2-one;dihydrochloride?
The IUPAC name of 1,1-diaminopropan-2-one;dihydrochloride (CID 21126739) is 1,1-diaminopropan-2-one;dihydrochloride.
What is the SMILES notation for 1,1-diaminopropan-2-one;dihydrochloride?
The canonical SMILES for 1,1-diaminopropan-2-one;dihydrochloride is CC(=O)C(N)N.Cl.Cl.
What is the InChIKey of 1,1-diaminopropan-2-one;dihydrochloride?
The InChIKey is IHAVUGIJDMXANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O.2ClH/c1-2(6)3(4)5;;/h3H,4-5H2,1H3;2*1H.
What are the key properties of 1,1-diaminopropan-2-one;dihydrochloride?
1,1-diaminopropan-2-one;dihydrochloride has a molecular weight of 161.03 g/mol, XLogP of -0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminopropan-2-one;dihydrochloride is sourced from PubChem (CID 21126739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).