acetonitrile;guanidine

C3H8N4 — CID 158129797

IUPACacetonitrile;guanidine
SMILESCC#N.[H]N=C(N)N
InChIInChI=1S/C2H3N.CH5N3/c1-2-3;2-1(3)4/h1H3;(H5,2,3,4)
InChIKeyFSQBEJLOWGTRCT-UHFFFAOYSA-N
MW100.12 g/mol
LogP-0.63
Rot. Bonds

About acetonitrile;guanidine

acetonitrile;guanidine (PubChem CID 158129797) has the molecular formula C3H8N4 and a molecular weight of 100.12 g/mol. Its IUPAC name is acetonitrile;guanidine.

Molecular Properties

Compound Nameacetonitrile;guanidine
PubChem CID158129797
Molecular FormulaC3H8N4
Molecular Weight100.12 g/mol
Exact Mass100.07
IUPAC Nameacetonitrile;guanidine
SMILESCC#N.[H]N=C(N)N
InChIInChI=1S/C2H3N.CH5N3/c1-2-3;2-1(3)4/h1H3;(H5,2,3,4)
InChIKeyFSQBEJLOWGTRCT-UHFFFAOYSA-N
XLogP-0.63
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;guanidine?
The IUPAC name of acetonitrile;guanidine (CID 158129797) is acetonitrile;guanidine.
What is the SMILES notation for acetonitrile;guanidine?
The canonical SMILES for acetonitrile;guanidine is CC#N.[H]N=C(N)N.
What is the InChIKey of acetonitrile;guanidine?
The InChIKey is FSQBEJLOWGTRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.CH5N3/c1-2-3;2-1(3)4/h1H3;(H5,2,3,4).
What are the key properties of acetonitrile;guanidine?
acetonitrile;guanidine has a molecular weight of 100.12 g/mol, XLogP of -0.63, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;guanidine is sourced from PubChem (CID 158129797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).