2-(diaminomethylideneamino)acetic acid;hydrate

C₃H₉N₃O₃ — CID 141191811

About 2-(diaminomethylideneamino)acetic acid;hydrate

2-(diaminomethylideneamino)acetic acid;hydrate (PubChem CID 141191811) has the molecular formula C₃H₉N₃O₃ and a molecular weight of 135.12 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)acetic acid;hydrate.

Molecular Properties

• Compound Name: 2-(diaminomethylideneamino)acetic acid;hydrate
• PubChem CID: 141191811
• Molecular Formula: C₃H₉N₃O₃
• Molecular Weight: 135.12 g/mol
• Exact Mass: 135.06
• IUPAC Name: 2-(diaminomethylideneamino)acetic acid;hydrate
• SMILES: NC(N)=NCC(=O)O.O
• InChI: InChI=1S/C3H7N3O2.H2O/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);1H2
• InChIKey: VSAIOPVIVXABFR-UHFFFAOYSA-N
• XLogP: -2.48
• TPSA: 133.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	135.12
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)acetic acid;hydrate?

The IUPAC name of 2-(diaminomethylideneamino)acetic acid;hydrate (CID 141191811) is 2-(diaminomethylideneamino)acetic acid;hydrate.

What is the SMILES notation for 2-(diaminomethylideneamino)acetic acid;hydrate?

The canonical SMILES for 2-(diaminomethylideneamino)acetic acid;hydrate is NC(N)=NCC(=O)O.O.

What is the InChIKey of 2-(diaminomethylideneamino)acetic acid;hydrate?

The InChIKey is VSAIOPVIVXABFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O2.H2O/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);1H2.

What are the key properties of 2-(diaminomethylideneamino)acetic acid;hydrate?

2-(diaminomethylideneamino)acetic acid;hydrate has a molecular weight of 135.12 g/mol, XLogP of -2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diaminomethylideneamino)acetic acid;hydrate is sourced from PubChem (CID 141191811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141191811 — identifiers, structure, computed properties (public domain)

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