acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane

C8H14N2O6 — CID 158266010

IUPACacetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane
SMILESCC(=O)O.CCN=C=O.CN=C=O.O=CO
InChIInChI=1S/C3H5NO.C2H3NO.C2H4O2.CH2O2/c1-2-4-3-5;1-3-2-4;1-2(3)4;2-1-3/h2H2,1H3;1H3;1H3,(H,3,4);1H,(H,2,3)
InChIKeyICLXUCFWWLIRLF-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.09
Rot. Bonds1

About acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane

acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane (PubChem CID 158266010) has the molecular formula C8H14N2O6 and a molecular weight of 234.21 g/mol. Its IUPAC name is acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane.

Molecular Properties

Compound Nameacetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane
PubChem CID158266010
Molecular FormulaC8H14N2O6
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Nameacetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane
SMILESCC(=O)O.CCN=C=O.CN=C=O.O=CO
InChIInChI=1S/C3H5NO.C2H3NO.C2H4O2.CH2O2/c1-2-4-3-5;1-3-2-4;1-2(3)4;2-1-3/h2H2,1H3;1H3;1H3,(H,3,4);1H,(H,2,3)
InChIKeyICLXUCFWWLIRLF-UHFFFAOYSA-N
XLogP0.09
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;isocyanatoethane
CID 135150871
carbonic acid;isocyanatoethane
CID 159798113
isocyanatoethane;silane
CID 174792418
acetic acid;formic acid;hydrogen peroxide
CID 172718921
isocyanatoethane;isocyanic acid
CID 87805421
acetic acid;formic acid;hydrate
CID 158162755
acetic acid;propanal;hydrate
CID 160743945
ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
acetic acid;but-2-yne-1,4-diol;formic acid
CID 87346473
acetic acid;formic acid;methanamine
CID 174229487
acetic acid;formic acid;methanol;hydrate
CID 162111021
formic acid;propanoic acid
CID 174517603

Frequently Asked Questions

What is the IUPAC name of acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane?
The IUPAC name of acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane (CID 158266010) is acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane.
What is the SMILES notation for acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane?
The canonical SMILES for acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane is CC(=O)O.CCN=C=O.CN=C=O.O=CO.
What is the InChIKey of acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane?
The InChIKey is ICLXUCFWWLIRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO.C2H3NO.C2H4O2.CH2O2/c1-2-4-3-5;1-3-2-4;1-2(3)4;2-1-3/h2H2,1H3;1H3;1H3,(H,3,4);1H,(H,2,3).
What are the key properties of acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane?
acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane has a molecular weight of 234.21 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;formic acid;isocyanatoethane;methylimino(oxo)methane is sourced from PubChem (CID 158266010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).