2-[amino(phenyl)methylidene]propanedinitrile

C10H7N3 — CID 737998

IUPAC2-[amino(phenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)c1ccccc1
InChIInChI=1S/C10H7N3/c11-6-9(7-12)10(13)8-4-2-1-3-5-8/h1-5H,13H2
InChIKeyOPDQNNKNESHBCX-UHFFFAOYSA-N
MW169.19 g/mol
LogP1.40
Rot. Bonds1

About 2-[amino(phenyl)methylidene]propanedinitrile

2-[amino(phenyl)methylidene]propanedinitrile (PubChem CID 737998) has the molecular formula C10H7N3 and a molecular weight of 169.19 g/mol. Its IUPAC name is 2-[amino(phenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[amino(phenyl)methylidene]propanedinitrile
PubChem CID737998
Molecular FormulaC10H7N3
Molecular Weight169.19 g/mol
Exact Mass169.06
IUPAC Name2-[amino(phenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)c1ccccc1
InChIInChI=1S/C10H7N3/c11-6-9(7-12)10(13)8-4-2-1-3-5-8/h1-5H,13H2
InChIKeyOPDQNNKNESHBCX-UHFFFAOYSA-N
XLogP1.40
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', '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(phenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[amino(phenyl)methylidene]propanedinitrile (CID 737998) is 2-[amino(phenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[amino(phenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[amino(phenyl)methylidene]propanedinitrile is N#CC(C#N)=C(N)c1ccccc1.
What is the InChIKey of 2-[amino(phenyl)methylidene]propanedinitrile?
The InChIKey is OPDQNNKNESHBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3/c11-6-9(7-12)10(13)8-4-2-1-3-5-8/h1-5H,13H2.
What are the key properties of 2-[amino(phenyl)methylidene]propanedinitrile?
2-[amino(phenyl)methylidene]propanedinitrile has a molecular weight of 169.19 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(phenyl)methylidene]propanedinitrile is sourced from PubChem (CID 737998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).