acetic acid;chloromethanamine

C3H8ClNO2 — CID 162328321

IUPACacetic acid;chloromethanamine
SMILESCC(=O)O.NCCl
InChIInChI=1S/C2H4O2.CH4ClN/c1-2(3)4;2-1-3/h1H3,(H,3,4);1,3H2
InChIKeyYIGULPREDYMUMP-UHFFFAOYSA-N
MW125.56 g/mol
LogP0.23
Rot. Bonds

About acetic acid;chloromethanamine

acetic acid;chloromethanamine (PubChem CID 162328321) has the molecular formula C3H8ClNO2 and a molecular weight of 125.56 g/mol. Its IUPAC name is acetic acid;chloromethanamine.

Molecular Properties

Compound Nameacetic acid;chloromethanamine
PubChem CID162328321
Molecular FormulaC3H8ClNO2
Molecular Weight125.56 g/mol
Exact Mass125.02
IUPAC Nameacetic acid;chloromethanamine
SMILESCC(=O)O.NCCl
InChIInChI=1S/C2H4O2.CH4ClN/c1-2(3)4;2-1-3/h1H3,(H,3,4);1,3H2
InChIKeyYIGULPREDYMUMP-UHFFFAOYSA-N
XLogP0.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.56
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;chloromethanamine?
The IUPAC name of acetic acid;chloromethanamine (CID 162328321) is acetic acid;chloromethanamine.
What is the SMILES notation for acetic acid;chloromethanamine?
The canonical SMILES for acetic acid;chloromethanamine is CC(=O)O.NCCl.
What is the InChIKey of acetic acid;chloromethanamine?
The InChIKey is YIGULPREDYMUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.CH4ClN/c1-2(3)4;2-1-3/h1H3,(H,3,4);1,3H2.
What are the key properties of acetic acid;chloromethanamine?
acetic acid;chloromethanamine has a molecular weight of 125.56 g/mol, XLogP of 0.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;chloromethanamine is sourced from PubChem (CID 162328321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).