[chloromethyl(dimethyl)azaniumyl]formate

C4H8ClNO2 — CID 87957765

IUPAC[chloromethyl(dimethyl)azaniumyl]formate
SMILESC[N+](C)(CCl)C(=O)[O-]
InChIInChI=1S/C4H8ClNO2/c1-6(2,3-5)4(7)8/h3H2,1-2H3
InChIKeyITSJYLIPXJPANS-UHFFFAOYSA-N
MW137.57 g/mol
LogP-0.40
Rot. Bonds1

About [chloromethyl(dimethyl)azaniumyl]formate

[chloromethyl(dimethyl)azaniumyl]formate (PubChem CID 87957765) has the molecular formula C4H8ClNO2 and a molecular weight of 137.57 g/mol. Its IUPAC name is [chloromethyl(dimethyl)azaniumyl]formate.

Molecular Properties

Compound Name[chloromethyl(dimethyl)azaniumyl]formate
PubChem CID87957765
Molecular FormulaC4H8ClNO2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Name[chloromethyl(dimethyl)azaniumyl]formate
SMILESC[N+](C)(CCl)C(=O)[O-]
InChIInChI=1S/C4H8ClNO2/c1-6(2,3-5)4(7)8/h3H2,1-2H3
InChIKeyITSJYLIPXJPANS-UHFFFAOYSA-N
XLogP-0.40
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [chloromethyl(dimethyl)azaniumyl]formate?
The IUPAC name of [chloromethyl(dimethyl)azaniumyl]formate (CID 87957765) is [chloromethyl(dimethyl)azaniumyl]formate.
What is the SMILES notation for [chloromethyl(dimethyl)azaniumyl]formate?
The canonical SMILES for [chloromethyl(dimethyl)azaniumyl]formate is C[N+](C)(CCl)C(=O)[O-].
What is the InChIKey of [chloromethyl(dimethyl)azaniumyl]formate?
The InChIKey is ITSJYLIPXJPANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2/c1-6(2,3-5)4(7)8/h3H2,1-2H3.
What are the key properties of [chloromethyl(dimethyl)azaniumyl]formate?
[chloromethyl(dimethyl)azaniumyl]formate has a molecular weight of 137.57 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [chloromethyl(dimethyl)azaniumyl]formate is sourced from PubChem (CID 87957765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).