2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid

C9H13Cl2N4O4P — CID 155256199

About 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid

2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid (PubChem CID 155256199) has the molecular formula C9H13Cl2N4O4P and a molecular weight of 343.11 g/mol. Its IUPAC name is 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid.

Molecular Properties

• Compound Name: 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid
• PubChem CID: 155256199
• Molecular Formula: C9H13Cl2N4O4P
• Molecular Weight: 343.11 g/mol
• Exact Mass: 342.01
• IUPAC Name: 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid
• SMILES: Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1.O=P(O)(O)O
• InChI: InChI=1S/C9H10Cl2N4.H3O4P/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;1-5(2,3)4/h3-4H,1-2,12H2,(H2,13,14,15);(H3,1,2,3,4)
• InChIKey: IVHUHQDIBDUOMN-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 140.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.11
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid?

The IUPAC name of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid (CID 155256199) is 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid.

What is the SMILES notation for 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid?

The canonical SMILES for 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid is Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1.O=P(O)(O)O.

What is the InChIKey of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid?

The InChIKey is IVHUHQDIBDUOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4.H3O4P/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;1-5(2,3)4/h3-4H,1-2,12H2,(H2,13,14,15);(H3,1,2,3,4).

What are the key properties of 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid?

2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid has a molecular weight of 343.11 g/mol, XLogP of 1.02, 1 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid is sourced from PubChem (CID 155256199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).