(2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol

C17H12Cl2N2O2 — CID 56679448

IUPAC(2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol
SMILES[O-][n+]1cncc(C(O)(c2ccc(Cl)cc2)c2ccccc2Cl)c1
InChIInChI=1S/C17H12Cl2N2O2/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21(23)10-13)15-3-1-2-4-16(15)19/h1-11,22H
InChIKeyVYZWUGABJSKLHG-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.31
Rot. Bonds3

About (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol

(2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol (PubChem CID 56679448) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol.

Molecular Properties

Compound Name(2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol
PubChem CID56679448
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name(2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol
SMILES[O-][n+]1cncc(C(O)(c2ccc(Cl)cc2)c2ccccc2Cl)c1
InChIInChI=1S/C17H12Cl2N2O2/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21(23)10-13)15-3-1-2-4-16(15)19/h1-11,22H
InChIKeyVYZWUGABJSKLHG-UHFFFAOYSA-N
XLogP3.31
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol?
The IUPAC name of (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol (CID 56679448) is (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol.
What is the SMILES notation for (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol?
The canonical SMILES for (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol is [O-][n+]1cncc(C(O)(c2ccc(Cl)cc2)c2ccccc2Cl)c1.
What is the InChIKey of (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol?
The InChIKey is VYZWUGABJSKLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21(23)10-13)15-3-1-2-4-16(15)19/h1-11,22H.
What are the key properties of (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol?
(2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol has a molecular weight of 347.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(4-chlorophenyl)-(1-oxidopyrimidin-1-ium-5-yl)methanol is sourced from PubChem (CID 56679448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).