1-oxidoimidazolidin-1-ium-1-carbonyl chloride

C4H7ClN2O2 — CID 88763643

IUPAC1-oxidoimidazolidin-1-ium-1-carbonyl chloride
SMILESO=C(Cl)[N+]1([O-])CCNC1
InChIInChI=1S/C4H7ClN2O2/c5-4(8)7(9)2-1-6-3-7/h6H,1-3H2
InChIKeyNULJAEWOLFNBTF-UHFFFAOYSA-N
MW150.56 g/mol
LogP0.22
Rot. Bonds

About 1-oxidoimidazolidin-1-ium-1-carbonyl chloride

1-oxidoimidazolidin-1-ium-1-carbonyl chloride (PubChem CID 88763643) has the molecular formula C4H7ClN2O2 and a molecular weight of 150.56 g/mol. Its IUPAC name is 1-oxidoimidazolidin-1-ium-1-carbonyl chloride.

Molecular Properties

Compound Name1-oxidoimidazolidin-1-ium-1-carbonyl chloride
PubChem CID88763643
Molecular FormulaC4H7ClN2O2
Molecular Weight150.56 g/mol
Exact Mass150.02
IUPAC Name1-oxidoimidazolidin-1-ium-1-carbonyl chloride
SMILESO=C(Cl)[N+]1([O-])CCNC1
InChIInChI=1S/C4H7ClN2O2/c5-4(8)7(9)2-1-6-3-7/h6H,1-3H2
InChIKeyNULJAEWOLFNBTF-UHFFFAOYSA-N
XLogP0.22
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.22
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxidoimidazolidin-1-ium-1-carbonyl chloride?
The IUPAC name of 1-oxidoimidazolidin-1-ium-1-carbonyl chloride (CID 88763643) is 1-oxidoimidazolidin-1-ium-1-carbonyl chloride.
What is the SMILES notation for 1-oxidoimidazolidin-1-ium-1-carbonyl chloride?
The canonical SMILES for 1-oxidoimidazolidin-1-ium-1-carbonyl chloride is O=C(Cl)[N+]1([O-])CCNC1.
What is the InChIKey of 1-oxidoimidazolidin-1-ium-1-carbonyl chloride?
The InChIKey is NULJAEWOLFNBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN2O2/c5-4(8)7(9)2-1-6-3-7/h6H,1-3H2.
What are the key properties of 1-oxidoimidazolidin-1-ium-1-carbonyl chloride?
1-oxidoimidazolidin-1-ium-1-carbonyl chloride has a molecular weight of 150.56 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidoimidazolidin-1-ium-1-carbonyl chloride is sourced from PubChem (CID 88763643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).