(3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride

C17H14Cl2N2O2 — CID 88765196

IUPAC(3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride
SMILESCl.O=C(Cl)Oc1cncn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13ClN2O2.ClH/c18-17(21)22-15-11-19-12-20(15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-12,16H;1H
InChIKeyQABAXEYXHGSUMF-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.68
Rot. Bonds4

About (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride

(3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride (PubChem CID 88765196) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride.

Molecular Properties

Compound Name(3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride
PubChem CID88765196
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride
SMILESCl.O=C(Cl)Oc1cncn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13ClN2O2.ClH/c18-17(21)22-15-11-19-12-20(15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-12,16H;1H
InChIKeyQABAXEYXHGSUMF-UHFFFAOYSA-N
XLogP4.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride?
The IUPAC name of (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride (CID 88765196) is (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride.
What is the SMILES notation for (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride?
The canonical SMILES for (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride is Cl.O=C(Cl)Oc1cncn1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride?
The InChIKey is QABAXEYXHGSUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2.ClH/c18-17(21)22-15-11-19-12-20(15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-12,16H;1H.
What are the key properties of (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride?
(3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride has a molecular weight of 349.22 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzhydrylimidazol-4-yl) carbonochloridate;hydrochloride is sourced from PubChem (CID 88765196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).