chloro(oxiran-2-yl)methanamine;hydrate

C3H8ClNO2 — CID 173344099

IUPACchloro(oxiran-2-yl)methanamine;hydrate
SMILESNC(Cl)C1CO1.O
InChIInChI=1S/C3H6ClNO.H2O/c4-3(5)2-1-6-2;/h2-3H,1,5H2;1H2
InChIKeyXWQKXBMADLRBFA-UHFFFAOYSA-N
MW125.56 g/mol
LogP-0.92
Rot. Bonds1

About chloro(oxiran-2-yl)methanamine;hydrate

chloro(oxiran-2-yl)methanamine;hydrate (PubChem CID 173344099) has the molecular formula C3H8ClNO2 and a molecular weight of 125.56 g/mol. Its IUPAC name is chloro(oxiran-2-yl)methanamine;hydrate.

Molecular Properties

Compound Namechloro(oxiran-2-yl)methanamine;hydrate
PubChem CID173344099
Molecular FormulaC3H8ClNO2
Molecular Weight125.56 g/mol
Exact Mass125.02
IUPAC Namechloro(oxiran-2-yl)methanamine;hydrate
SMILESNC(Cl)C1CO1.O
InChIInChI=1S/C3H6ClNO.H2O/c4-3(5)2-1-6-2;/h2-3H,1,5H2;1H2
InChIKeyXWQKXBMADLRBFA-UHFFFAOYSA-N
XLogP-0.92
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.56
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro(oxiran-2-yl)methanamine;hydrate?
The IUPAC name of chloro(oxiran-2-yl)methanamine;hydrate (CID 173344099) is chloro(oxiran-2-yl)methanamine;hydrate.
What is the SMILES notation for chloro(oxiran-2-yl)methanamine;hydrate?
The canonical SMILES for chloro(oxiran-2-yl)methanamine;hydrate is NC(Cl)C1CO1.O.
What is the InChIKey of chloro(oxiran-2-yl)methanamine;hydrate?
The InChIKey is XWQKXBMADLRBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClNO.H2O/c4-3(5)2-1-6-2;/h2-3H,1,5H2;1H2.
What are the key properties of chloro(oxiran-2-yl)methanamine;hydrate?
chloro(oxiran-2-yl)methanamine;hydrate has a molecular weight of 125.56 g/mol, XLogP of -0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(oxiran-2-yl)methanamine;hydrate is sourced from PubChem (CID 173344099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).