acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one

C8H16N2O7 — CID 174645234

IUPACacetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one
SMILESCC(=O)O.NCC(=O)COOOCC(=O)CN
InChIInChI=1S/C6H12N2O5.C2H4O2/c7-1-5(9)3-11-13-12-4-6(10)2-8;1-2(3)4/h1-4,7-8H2;1H3,(H,3,4)
InChIKeyJILUBPBUKJIGED-UHFFFAOYSA-N
MW252.22 g/mol
LogP-1.99
Rot. Bonds8

About acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one

acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one (PubChem CID 174645234) has the molecular formula C8H16N2O7 and a molecular weight of 252.22 g/mol. Its IUPAC name is acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one.

Molecular Properties

Compound Nameacetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one
PubChem CID174645234
Molecular FormulaC8H16N2O7
Molecular Weight252.22 g/mol
Exact Mass252.10
IUPAC Nameacetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one
SMILESCC(=O)O.NCC(=O)COOOCC(=O)CN
InChIInChI=1S/C6H12N2O5.C2H4O2/c7-1-5(9)3-11-13-12-4-6(10)2-8;1-2(3)4/h1-4,7-8H2;1H3,(H,3,4)
InChIKeyJILUBPBUKJIGED-UHFFFAOYSA-N
XLogP-1.99
TPSA151.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-oxopropyl) acetate
CID 22165502
acetic acid;methanediamine
CID 162329452
acetic acid;2-aminoacetic acid;azane
CID 175048501
acetic acid;(2-aminoacetyl) 2-aminoacetate
CID 174797660
1-amino-3-propoxypropan-2-one
CID 116548438
acetic acid;ruthenium
CID 175502908
acetic acid;ethane-1,2-diamine;λ2-plumbane
CID 173443491
acetic acid;ethane-1,2-diamine;ytterbium
CID 158635793
acetic acid;chloromethanamine
CID 162328321
acetic acid;copper;ethane-1,2-diamine
CID 88782929
acetic acid;chromium;ethane-1,2-diamine
CID 157437445
CID 160895097
CID 160895097

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one?
The IUPAC name of acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one (CID 174645234) is acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one.
What is the SMILES notation for acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one?
The canonical SMILES for acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one is CC(=O)O.NCC(=O)COOOCC(=O)CN.
What is the InChIKey of acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one?
The InChIKey is JILUBPBUKJIGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O5.C2H4O2/c7-1-5(9)3-11-13-12-4-6(10)2-8;1-2(3)4/h1-4,7-8H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one?
acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one has a molecular weight of 252.22 g/mol, XLogP of -1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-amino-3-(3-amino-2-oxopropoxy)peroxypropan-2-one is sourced from PubChem (CID 174645234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).