2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole

C9H9N6OP — CID 68504235

IUPAC2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole
SMILESO=P(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C9H9N6OP/c16-17(7-10-1-2-11-7,8-12-3-4-13-8)9-14-5-6-15-9/h1-6H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyNGNNSMWGOZVPIV-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.50
Rot. Bonds3

About 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole

2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole (PubChem CID 68504235) has the molecular formula C9H9N6OP and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole.

Molecular Properties

Compound Name2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole
PubChem CID68504235
Molecular FormulaC9H9N6OP
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole
SMILESO=P(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C9H9N6OP/c16-17(7-10-1-2-11-7,8-12-3-4-13-8)9-14-5-6-15-9/h1-6H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyNGNNSMWGOZVPIV-UHFFFAOYSA-N
XLogP-0.50
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole?
The IUPAC name of 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole (CID 68504235) is 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole.
What is the SMILES notation for 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole?
The canonical SMILES for 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole is O=P(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole?
The InChIKey is NGNNSMWGOZVPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N6OP/c16-17(7-10-1-2-11-7,8-12-3-4-13-8)9-14-5-6-15-9/h1-6H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole?
2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole has a molecular weight of 248.19 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1H-imidazol-2-yl)phosphoryl]-1H-imidazole is sourced from PubChem (CID 68504235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).