azane;2-cyanoethyl hydrogen carbonate

C4H8N2O3 — CID 174589632

IUPACazane;2-cyanoethyl hydrogen carbonate
SMILESN.N#CCCOC(=O)O
InChIInChI=1S/C4H5NO3.H3N/c5-2-1-3-8-4(6)7;/h1,3H2,(H,6,7);1H3
InChIKeySOBAZUAEBBSTKP-UHFFFAOYSA-N
MW132.12 g/mol
LogP0.76
Rot. Bonds2

About azane;2-cyanoethyl hydrogen carbonate

azane;2-cyanoethyl hydrogen carbonate (PubChem CID 174589632) has the molecular formula C4H8N2O3 and a molecular weight of 132.12 g/mol. Its IUPAC name is azane;2-cyanoethyl hydrogen carbonate.

Molecular Properties

Compound Nameazane;2-cyanoethyl hydrogen carbonate
PubChem CID174589632
Molecular FormulaC4H8N2O3
Molecular Weight132.12 g/mol
Exact Mass132.05
IUPAC Nameazane;2-cyanoethyl hydrogen carbonate
SMILESN.N#CCCOC(=O)O
InChIInChI=1S/C4H5NO3.H3N/c5-2-1-3-8-4(6)7;/h1,3H2,(H,6,7);1H3
InChIKeySOBAZUAEBBSTKP-UHFFFAOYSA-N
XLogP0.76
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;2-cyanoethyl hydrogen carbonate?
The IUPAC name of azane;2-cyanoethyl hydrogen carbonate (CID 174589632) is azane;2-cyanoethyl hydrogen carbonate.
What is the SMILES notation for azane;2-cyanoethyl hydrogen carbonate?
The canonical SMILES for azane;2-cyanoethyl hydrogen carbonate is N.N#CCCOC(=O)O.
What is the InChIKey of azane;2-cyanoethyl hydrogen carbonate?
The InChIKey is SOBAZUAEBBSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3.H3N/c5-2-1-3-8-4(6)7;/h1,3H2,(H,6,7);1H3.
What are the key properties of azane;2-cyanoethyl hydrogen carbonate?
azane;2-cyanoethyl hydrogen carbonate has a molecular weight of 132.12 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-cyanoethyl hydrogen carbonate is sourced from PubChem (CID 174589632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).