acetonitrile;N'-hydroxybutanimidamide

C6H13N3O — CID 159901217

IUPACacetonitrile;N'-hydroxybutanimidamide
SMILESCC#N.CCCC(N)=NO
InChIInChI=1S/C4H10N2O.C2H3N/c1-2-3-4(5)6-7;1-2-3/h7H,2-3H2,1H3,(H2,5,6);1H3
InChIKeyNVZCZAMMFKVEOX-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.06
Rot. Bonds2

About acetonitrile;N'-hydroxybutanimidamide

acetonitrile;N'-hydroxybutanimidamide (PubChem CID 159901217) has the molecular formula C6H13N3O and a molecular weight of 143.19 g/mol. Its IUPAC name is acetonitrile;N'-hydroxybutanimidamide.

Molecular Properties

Compound Nameacetonitrile;N'-hydroxybutanimidamide
PubChem CID159901217
Molecular FormulaC6H13N3O
Molecular Weight143.19 g/mol
Exact Mass143.11
IUPAC Nameacetonitrile;N'-hydroxybutanimidamide
SMILESCC#N.CCCC(N)=NO
InChIInChI=1S/C4H10N2O.C2H3N/c1-2-3-4(5)6-7;1-2-3/h7H,2-3H2,1H3,(H2,5,6);1H3
InChIKeyNVZCZAMMFKVEOX-UHFFFAOYSA-N
XLogP1.06
TPSA82.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N'-hydroxybutanimidamide?
The IUPAC name of acetonitrile;N'-hydroxybutanimidamide (CID 159901217) is acetonitrile;N'-hydroxybutanimidamide.
What is the SMILES notation for acetonitrile;N'-hydroxybutanimidamide?
The canonical SMILES for acetonitrile;N'-hydroxybutanimidamide is CC#N.CCCC(N)=NO.
What is the InChIKey of acetonitrile;N'-hydroxybutanimidamide?
The InChIKey is NVZCZAMMFKVEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O.C2H3N/c1-2-3-4(5)6-7;1-2-3/h7H,2-3H2,1H3,(H2,5,6);1H3.
What are the key properties of acetonitrile;N'-hydroxybutanimidamide?
acetonitrile;N'-hydroxybutanimidamide has a molecular weight of 143.19 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N'-hydroxybutanimidamide is sourced from PubChem (CID 159901217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).