(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride

C₄H₆ClN₃O₃ — CID 136611783

About (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride

(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride (PubChem CID 136611783) has the molecular formula C₄H₆ClN₃O₃ and a molecular weight of 179.56 g/mol. Its IUPAC name is (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride.

Molecular Properties

• Compound Name: (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride
• PubChem CID: 136611783
• Molecular Formula: C₄H₆ClN₃O₃
• Molecular Weight: 179.56 g/mol
• Exact Mass: 179.01
• IUPAC Name: (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride
• SMILES: [H]/N=C(Cl)/C(=C(\N)OC)[N+](=O)[O-]
• InChI: InChI=1S/C4H6ClN3O3/c1-11-4(7)2(3(5)6)8(9)10/h6H,7H2,1H3/b4-2-,6-3-
• InChIKey: UUTDOJUHGIPEFZ-ZUMAWFIWSA-N
• XLogP: 0.25
• TPSA: 102.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	179.56
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride?

The IUPAC name of (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride (CID 136611783) is (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride.

What is the SMILES notation for (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride?

The canonical SMILES for (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride is [H]/N=C(Cl)/C(=C(\N)OC)[N+](=O)[O-].

What is the InChIKey of (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride?

The InChIKey is UUTDOJUHGIPEFZ-ZUMAWFIWSA-N. The full InChI is InChI=1S/C4H6ClN3O3/c1-11-4(7)2(3(5)6)8(9)10/h6H,7H2,1H3/b4-2-,6-3-.

What are the key properties of (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride?

(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride has a molecular weight of 179.56 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride is sourced from PubChem (CID 136611783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136611783 — identifiers, structure, computed properties (public domain)

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