acetonitrile;ethenyl hydrogen carbonate

C5H7NO3 — CID 174594655

IUPACacetonitrile;ethenyl hydrogen carbonate
SMILESC=COC(=O)O.CC#N
InChIInChI=1S/C3H4O3.C2H3N/c1-2-6-3(4)5;1-2-3/h2H,1H2,(H,4,5);1H3
InChIKeyUXVWZBNZAJBFJU-UHFFFAOYSA-N
MW129.11 g/mol
LogP1.35
Rot. Bonds1

About acetonitrile;ethenyl hydrogen carbonate

acetonitrile;ethenyl hydrogen carbonate (PubChem CID 174594655) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is acetonitrile;ethenyl hydrogen carbonate.

Molecular Properties

Compound Nameacetonitrile;ethenyl hydrogen carbonate
PubChem CID174594655
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Nameacetonitrile;ethenyl hydrogen carbonate
SMILESC=COC(=O)O.CC#N
InChIInChI=1S/C3H4O3.C2H3N/c1-2-6-3(4)5;1-2-3/h2H,1H2,(H,4,5);1H3
InChIKeyUXVWZBNZAJBFJU-UHFFFAOYSA-N
XLogP1.35
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethenyl hydrogen carbonate;methane
CID 175034349
ethenyl acetate;oxalonitrile
CID 174923759
ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
CID 173185262
ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile
CID 174594677
biphenylene;ethenyl hydrogen carbonate
CID 67591083
acetic acid;acetonitrile;formaldehyde
CID 174459344
ethenyl hydrogen carbonate;thiolane 1,1-dioxide
CID 174738238
acetonitrile;methyl prop-2-enoate
CID 157447845
acetic acid;pentakis(acetonitrile)
CID 173433569
ethenyl acetate
CID 7904
acetonitrile;propan-2-one;prop-2-enal
CID 87702978
acetonitrile;azane;carbonic acid;methanol
CID 174612682

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethenyl hydrogen carbonate?
The IUPAC name of acetonitrile;ethenyl hydrogen carbonate (CID 174594655) is acetonitrile;ethenyl hydrogen carbonate.
What is the SMILES notation for acetonitrile;ethenyl hydrogen carbonate?
The canonical SMILES for acetonitrile;ethenyl hydrogen carbonate is C=COC(=O)O.CC#N.
What is the InChIKey of acetonitrile;ethenyl hydrogen carbonate?
The InChIKey is UXVWZBNZAJBFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.C2H3N/c1-2-6-3(4)5;1-2-3/h2H,1H2,(H,4,5);1H3.
What are the key properties of acetonitrile;ethenyl hydrogen carbonate?
acetonitrile;ethenyl hydrogen carbonate has a molecular weight of 129.11 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethenyl hydrogen carbonate is sourced from PubChem (CID 174594655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).