bis(1H-imidazol-2-yl)methanone;oxalyl dichloride

C9H6Cl2N4O3 — CID 19366628

IUPACbis(1H-imidazol-2-yl)methanone;oxalyl dichloride
SMILESO=C(Cl)C(=O)Cl.O=C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C7H6N4O.C2Cl2O2/c12-5(6-8-1-2-9-6)7-10-3-4-11-7;3-1(5)2(4)6/h1-4H,(H,8,9)(H,10,11);
InChIKeyYPFWZEPNOQHNRS-UHFFFAOYSA-N
MW289.08 g/mol
LogP0.88
Rot. Bonds3

About bis(1H-imidazol-2-yl)methanone;oxalyl dichloride

bis(1H-imidazol-2-yl)methanone;oxalyl dichloride (PubChem CID 19366628) has the molecular formula C9H6Cl2N4O3 and a molecular weight of 289.08 g/mol. Its IUPAC name is bis(1H-imidazol-2-yl)methanone;oxalyl dichloride.

Molecular Properties

Compound Namebis(1H-imidazol-2-yl)methanone;oxalyl dichloride
PubChem CID19366628
Molecular FormulaC9H6Cl2N4O3
Molecular Weight289.08 g/mol
Exact Mass287.98
IUPAC Namebis(1H-imidazol-2-yl)methanone;oxalyl dichloride
SMILESO=C(Cl)C(=O)Cl.O=C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C7H6N4O.C2Cl2O2/c12-5(6-8-1-2-9-6)7-10-3-4-11-7;3-1(5)2(4)6/h1-4H,(H,8,9)(H,10,11);
InChIKeyYPFWZEPNOQHNRS-UHFFFAOYSA-N
XLogP0.88
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazol-2-yl)methanone;oxalyl dichloride?
The IUPAC name of bis(1H-imidazol-2-yl)methanone;oxalyl dichloride (CID 19366628) is bis(1H-imidazol-2-yl)methanone;oxalyl dichloride.
What is the SMILES notation for bis(1H-imidazol-2-yl)methanone;oxalyl dichloride?
The canonical SMILES for bis(1H-imidazol-2-yl)methanone;oxalyl dichloride is O=C(Cl)C(=O)Cl.O=C(c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of bis(1H-imidazol-2-yl)methanone;oxalyl dichloride?
The InChIKey is YPFWZEPNOQHNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O.C2Cl2O2/c12-5(6-8-1-2-9-6)7-10-3-4-11-7;3-1(5)2(4)6/h1-4H,(H,8,9)(H,10,11);.
What are the key properties of bis(1H-imidazol-2-yl)methanone;oxalyl dichloride?
bis(1H-imidazol-2-yl)methanone;oxalyl dichloride has a molecular weight of 289.08 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazol-2-yl)methanone;oxalyl dichloride is sourced from PubChem (CID 19366628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).