2-[amino(methoxy)methylidene]propanedinitrile

C5H5N3O — CID 3661155

IUPAC2-[amino(methoxy)methylidene]propanedinitrile
SMILESCOC(N)=C(C#N)C#N
InChIInChI=1S/C5H5N3O/c1-9-5(8)4(2-6)3-7/h8H2,1H3
InChIKeyAFKCHZXZRMHENM-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.15
Rot. Bonds1

About 2-[amino(methoxy)methylidene]propanedinitrile

2-[amino(methoxy)methylidene]propanedinitrile (PubChem CID 3661155) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 2-[amino(methoxy)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[amino(methoxy)methylidene]propanedinitrile
PubChem CID3661155
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name2-[amino(methoxy)methylidene]propanedinitrile
SMILESCOC(N)=C(C#N)C#N
InChIInChI=1S/C5H5N3O/c1-9-5(8)4(2-6)3-7/h8H2,1H3
InChIKeyAFKCHZXZRMHENM-UHFFFAOYSA-N
XLogP-0.15
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(methoxy)methylidene]propanedinitrile?
The IUPAC name of 2-[amino(methoxy)methylidene]propanedinitrile (CID 3661155) is 2-[amino(methoxy)methylidene]propanedinitrile.
What is the SMILES notation for 2-[amino(methoxy)methylidene]propanedinitrile?
The canonical SMILES for 2-[amino(methoxy)methylidene]propanedinitrile is COC(N)=C(C#N)C#N.
What is the InChIKey of 2-[amino(methoxy)methylidene]propanedinitrile?
The InChIKey is AFKCHZXZRMHENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c1-9-5(8)4(2-6)3-7/h8H2,1H3.
What are the key properties of 2-[amino(methoxy)methylidene]propanedinitrile?
2-[amino(methoxy)methylidene]propanedinitrile has a molecular weight of 123.11 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methoxy)methylidene]propanedinitrile is sourced from PubChem (CID 3661155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).