cyanomethyl hydrogen carbonate

C3H3NO3 — CID 18508970

IUPACcyanomethyl hydrogen carbonate
SMILESN#CCOC(=O)O
InChIInChI=1S/C3H3NO3/c4-1-2-7-3(5)6/h2H2,(H,5,6)
InChIKeyGXMITFHJXPKYIE-UHFFFAOYSA-N
MW101.06 g/mol
LogP0.20
Rot. Bonds1

About cyanomethyl hydrogen carbonate

cyanomethyl hydrogen carbonate (PubChem CID 18508970) has the molecular formula C3H3NO3 and a molecular weight of 101.06 g/mol. Its IUPAC name is cyanomethyl hydrogen carbonate.

Molecular Properties

Compound Namecyanomethyl hydrogen carbonate
PubChem CID18508970
Molecular FormulaC3H3NO3
Molecular Weight101.06 g/mol
Exact Mass101.01
IUPAC Namecyanomethyl hydrogen carbonate
SMILESN#CCOC(=O)O
InChIInChI=1S/C3H3NO3/c4-1-2-7-3(5)6/h2H2,(H,5,6)
InChIKeyGXMITFHJXPKYIE-UHFFFAOYSA-N
XLogP0.20
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.06
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl hydrogen carbonate?
The IUPAC name of cyanomethyl hydrogen carbonate (CID 18508970) is cyanomethyl hydrogen carbonate.
What is the SMILES notation for cyanomethyl hydrogen carbonate?
The canonical SMILES for cyanomethyl hydrogen carbonate is N#CCOC(=O)O.
What is the InChIKey of cyanomethyl hydrogen carbonate?
The InChIKey is GXMITFHJXPKYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO3/c4-1-2-7-3(5)6/h2H2,(H,5,6).
What are the key properties of cyanomethyl hydrogen carbonate?
cyanomethyl hydrogen carbonate has a molecular weight of 101.06 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl hydrogen carbonate is sourced from PubChem (CID 18508970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).