3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile

C7H9N3 — CID 160626722

IUPAC3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile
SMILES[H]/N=C/C(C#N)=C(N)C1CC1
InChIInChI=1S/C7H9N3/c8-3-6(4-9)7(10)5-1-2-5/h3,5,8H,1-2,10H2/b7-6?,8-3+
InChIKeyQXNZEHYNFVQHID-YXDHQLTHSA-N
MW135.17 g/mol
LogP0.78
Rot. Bonds2

About 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile

3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile (PubChem CID 160626722) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile.

Molecular Properties

Compound Name3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile
PubChem CID160626722
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile
SMILES[H]/N=C/C(C#N)=C(N)C1CC1
InChIInChI=1S/C7H9N3/c8-3-6(4-9)7(10)5-1-2-5/h3,5,8H,1-2,10H2/b7-6?,8-3+
InChIKeyQXNZEHYNFVQHID-YXDHQLTHSA-N
XLogP0.78
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile?
The IUPAC name of 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile (CID 160626722) is 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile.
What is the SMILES notation for 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile?
The canonical SMILES for 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile is [H]/N=C/C(C#N)=C(N)C1CC1.
What is the InChIKey of 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile?
The InChIKey is QXNZEHYNFVQHID-YXDHQLTHSA-N. The full InChI is InChI=1S/C7H9N3/c8-3-6(4-9)7(10)5-1-2-5/h3,5,8H,1-2,10H2/b7-6?,8-3+.
What are the key properties of 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile?
3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile has a molecular weight of 135.17 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile is sourced from PubChem (CID 160626722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).