2-methanimidoylbut-3-ynimidamide

C5H7N3 — CID 123728087

IUPAC2-methanimidoylbut-3-ynimidamide
SMILES[H]/N=C(\N)C(C#C)/C=N/[H]
InChIInChI=1S/C5H7N3/c1-2-4(3-6)5(7)8/h1,3-4,6H,(H3,7,8)/b6-3+
InChIKeyDNTAGBHDFSFPJX-ZZXKWVIFSA-N
MW109.13 g/mol
LogP-0.18
Rot. Bonds2

About 2-methanimidoylbut-3-ynimidamide

2-methanimidoylbut-3-ynimidamide (PubChem CID 123728087) has the molecular formula C5H7N3 and a molecular weight of 109.13 g/mol. Its IUPAC name is 2-methanimidoylbut-3-ynimidamide.

Molecular Properties

Compound Name2-methanimidoylbut-3-ynimidamide
PubChem CID123728087
Molecular FormulaC5H7N3
Molecular Weight109.13 g/mol
Exact Mass109.06
IUPAC Name2-methanimidoylbut-3-ynimidamide
SMILES[H]/N=C(\N)C(C#C)/C=N/[H]
InChIInChI=1S/C5H7N3/c1-2-4(3-6)5(7)8/h1,3-4,6H,(H3,7,8)/b6-3+
InChIKeyDNTAGBHDFSFPJX-ZZXKWVIFSA-N
XLogP-0.18
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 5-0.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-methanimidoylbut-3-ynimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoylbut-3-ynimidamide?
The IUPAC name of 2-methanimidoylbut-3-ynimidamide (CID 123728087) is 2-methanimidoylbut-3-ynimidamide.
What is the SMILES notation for 2-methanimidoylbut-3-ynimidamide?
The canonical SMILES for 2-methanimidoylbut-3-ynimidamide is [H]/N=C(\N)C(C#C)/C=N/[H].
What is the InChIKey of 2-methanimidoylbut-3-ynimidamide?
The InChIKey is DNTAGBHDFSFPJX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C5H7N3/c1-2-4(3-6)5(7)8/h1,3-4,6H,(H3,7,8)/b6-3+.
What are the key properties of 2-methanimidoylbut-3-ynimidamide?
2-methanimidoylbut-3-ynimidamide has a molecular weight of 109.13 g/mol, XLogP of -0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoylbut-3-ynimidamide is sourced from PubChem (CID 123728087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).