2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate

C5H8ClNO4 — CID 174652053

IUPAC2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate
SMILESCN(CCOC(=O)O)C(=O)Cl
InChIInChI=1S/C5H8ClNO4/c1-7(4(6)8)2-3-11-5(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyBUPLPVXNLUNPHC-UHFFFAOYSA-N
MW181.57 g/mol
LogP0.97
Rot. Bonds3

About 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate

2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate (PubChem CID 174652053) has the molecular formula C5H8ClNO4 and a molecular weight of 181.57 g/mol. Its IUPAC name is 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate.

Molecular Properties

Compound Name2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate
PubChem CID174652053
Molecular FormulaC5H8ClNO4
Molecular Weight181.57 g/mol
Exact Mass181.01
IUPAC Name2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate
SMILESCN(CCOC(=O)O)C(=O)Cl
InChIInChI=1S/C5H8ClNO4/c1-7(4(6)8)2-3-11-5(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyBUPLPVXNLUNPHC-UHFFFAOYSA-N
XLogP0.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.57
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate?
The IUPAC name of 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate (CID 174652053) is 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate.
What is the SMILES notation for 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate?
The canonical SMILES for 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate is CN(CCOC(=O)O)C(=O)Cl.
What is the InChIKey of 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate?
The InChIKey is BUPLPVXNLUNPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO4/c1-7(4(6)8)2-3-11-5(9)10/h2-3H2,1H3,(H,9,10).
What are the key properties of 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate?
2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate has a molecular weight of 181.57 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate is sourced from PubChem (CID 174652053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).