nitro 2-chloroethaneperoxoate

C2H2ClNO5 — CID 55298204

IUPACnitro 2-chloroethaneperoxoate
SMILESO=C(CCl)OO[N+](=O)[O-]
InChIInChI=1S/C2H2ClNO5/c3-1-2(5)8-9-4(6)7/h1H2
InChIKeyIEQWXJNETVFAEB-UHFFFAOYSA-N
MW155.49 g/mol
LogP-0.11
Rot. Bonds3

About nitro 2-chloroethaneperoxoate

nitro 2-chloroethaneperoxoate (PubChem CID 55298204) has the molecular formula C2H2ClNO5 and a molecular weight of 155.49 g/mol. Its IUPAC name is nitro 2-chloroethaneperoxoate.

Molecular Properties

Compound Namenitro 2-chloroethaneperoxoate
PubChem CID55298204
Molecular FormulaC2H2ClNO5
Molecular Weight155.49 g/mol
Exact Mass154.96
IUPAC Namenitro 2-chloroethaneperoxoate
SMILESO=C(CCl)OO[N+](=O)[O-]
InChIInChI=1S/C2H2ClNO5/c3-1-2(5)8-9-4(6)7/h1H2
InChIKeyIEQWXJNETVFAEB-UHFFFAOYSA-N
XLogP-0.11
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.49
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2-chloroacetyl) 2-chloroacetate
CID 10946
chloro 2-chloroethaneperoxoate
CID 87091274
chloromethoxy nitrate
CID 55302221
nitro N-oxocarbamoperoxoate
CID 150557136
trichloromethoxy nitrate
CID 13380264
1-chloroethenyl 2-chloroacetate
CID 174342485
azanide;2-chloroacetate;cobalt(3+);nitric acid
CID 54603513
acetyl acetate;(2-chloroacetyl) 2-chloroacetate
CID 88728166
trimethylplumbyl 2-chloroacetate
CID 16683416
1,1,3-trichloro-1-nitropropan-2-one
CID 11041940
nitro 2-hydroxyacetate
CID 141320086
ethyl 2-chloroacetate
CID 7751

Frequently Asked Questions

What is the IUPAC name of nitro 2-chloroethaneperoxoate?
The IUPAC name of nitro 2-chloroethaneperoxoate (CID 55298204) is nitro 2-chloroethaneperoxoate.
What is the SMILES notation for nitro 2-chloroethaneperoxoate?
The canonical SMILES for nitro 2-chloroethaneperoxoate is O=C(CCl)OO[N+](=O)[O-].
What is the InChIKey of nitro 2-chloroethaneperoxoate?
The InChIKey is IEQWXJNETVFAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2ClNO5/c3-1-2(5)8-9-4(6)7/h1H2.
What are the key properties of nitro 2-chloroethaneperoxoate?
nitro 2-chloroethaneperoxoate has a molecular weight of 155.49 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-chloroethaneperoxoate is sourced from PubChem (CID 55298204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).