acetonitrile;propan-2-yloxy hydrogen carbonate

C6H11NO4 — CID 88815827

IUPACacetonitrile;propan-2-yloxy hydrogen carbonate
SMILESCC#N.CC(C)OOC(=O)O
InChIInChI=1S/C4H8O4.C2H3N/c1-3(2)7-8-4(5)6;1-2-3/h3H,1-2H3,(H,5,6);1H3
InChIKeySSYMSDBUQDHBSI-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.55
Rot. Bonds2

About acetonitrile;propan-2-yloxy hydrogen carbonate

acetonitrile;propan-2-yloxy hydrogen carbonate (PubChem CID 88815827) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is acetonitrile;propan-2-yloxy hydrogen carbonate.

Molecular Properties

Compound Nameacetonitrile;propan-2-yloxy hydrogen carbonate
PubChem CID88815827
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Nameacetonitrile;propan-2-yloxy hydrogen carbonate
SMILESCC#N.CC(C)OOC(=O)O
InChIInChI=1S/C4H8O4.C2H3N/c1-3(2)7-8-4(5)6;1-2-3/h3H,1-2H3,(H,5,6);1H3
InChIKeySSYMSDBUQDHBSI-UHFFFAOYSA-N
XLogP1.55
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-propan-2-ylperoxyacetic acid
CID 151938347
carbonic acid;2-propan-2-ylperoxypropane
CID 87099800
acetic acid;pentakis(acetonitrile)
CID 173433569
bis(propan-2-yl 2-methylpropaneperoxoate);zirconium
CID 88861451
acetonitrile;azane;carbonic acid;methanol
CID 174612682
propan-2-yl 2,2-dimethylpropaneperoxoate
CID 54308386
bis(acetonitrile);bis(propan-2-one)
CID 163880321
acetonitrile;ethenyl hydrogen carbonate
CID 174594655
tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
CID 90170180
acetic acid;acetonitrile;formaldehyde
CID 174459344
acetonitrile;ethaneperoxoic acid
CID 160709042
acetonitrile;methyl acetate
CID 18363384

Frequently Asked Questions

What is the IUPAC name of acetonitrile;propan-2-yloxy hydrogen carbonate?
The IUPAC name of acetonitrile;propan-2-yloxy hydrogen carbonate (CID 88815827) is acetonitrile;propan-2-yloxy hydrogen carbonate.
What is the SMILES notation for acetonitrile;propan-2-yloxy hydrogen carbonate?
The canonical SMILES for acetonitrile;propan-2-yloxy hydrogen carbonate is CC#N.CC(C)OOC(=O)O.
What is the InChIKey of acetonitrile;propan-2-yloxy hydrogen carbonate?
The InChIKey is SSYMSDBUQDHBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4.C2H3N/c1-3(2)7-8-4(5)6;1-2-3/h3H,1-2H3,(H,5,6);1H3.
What are the key properties of acetonitrile;propan-2-yloxy hydrogen carbonate?
acetonitrile;propan-2-yloxy hydrogen carbonate has a molecular weight of 161.16 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;propan-2-yloxy hydrogen carbonate is sourced from PubChem (CID 88815827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).