2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride

C26H23Br3Cl3NO6 — CID 161448490

IUPAC2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride
SMILESO=C(Cl)Cl.O=C(Cl)Oc1ccccc1Br.O=C(Oc1ccccc1Br)N1CCCCC1.Oc1ccccc1Br
InChIInChI=1S/C12H14BrNO2.C7H4BrClO2.C6H5BrO.CCl2O/c13-10-6-2-3-7-11(10)16-12(15)14-8-4-1-5-9-14;8-5-3-1-2-4-6(5)11-7(9)10;7-5-3-1-2-4-6(5)8;2-1(3)4/h2-3,6-7H,1,4-5,8-9H2;1-4H;1-4,8H;
InChIKeyWAFCMLIZENJDSA-UHFFFAOYSA-N
MW791.54 g/mol
LogP10.36
Rot. Bonds2

About 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride

2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride (PubChem CID 161448490) has the molecular formula C26H23Br3Cl3NO6 and a molecular weight of 791.54 g/mol. Its IUPAC name is 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride.

Molecular Properties

Compound Name2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride
PubChem CID161448490
Molecular FormulaC26H23Br3Cl3NO6
Molecular Weight791.54 g/mol
Exact Mass786.81
IUPAC Name2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride
SMILESO=C(Cl)Cl.O=C(Cl)Oc1ccccc1Br.O=C(Oc1ccccc1Br)N1CCCCC1.Oc1ccccc1Br
InChIInChI=1S/C12H14BrNO2.C7H4BrClO2.C6H5BrO.CCl2O/c13-10-6-2-3-7-11(10)16-12(15)14-8-4-1-5-9-14;8-5-3-1-2-4-6(5)11-7(9)10;7-5-3-1-2-4-6(5)8;2-1(3)4/h2-3,6-7H,1,4-5,8-9H2;1-4H;1-4,8H;
InChIKeyWAFCMLIZENJDSA-UHFFFAOYSA-N
XLogP10.36
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.54
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride?
The IUPAC name of 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride (CID 161448490) is 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride.
What is the SMILES notation for 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride?
The canonical SMILES for 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride is O=C(Cl)Cl.O=C(Cl)Oc1ccccc1Br.O=C(Oc1ccccc1Br)N1CCCCC1.Oc1ccccc1Br.
What is the InChIKey of 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride?
The InChIKey is WAFCMLIZENJDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2.C7H4BrClO2.C6H5BrO.CCl2O/c13-10-6-2-3-7-11(10)16-12(15)14-8-4-1-5-9-14;8-5-3-1-2-4-6(5)11-7(9)10;7-5-3-1-2-4-6(5)8;2-1(3)4/h2-3,6-7H,1,4-5,8-9H2;1-4H;1-4,8H;.
What are the key properties of 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride?
2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride has a molecular weight of 791.54 g/mol, XLogP of 10.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromophenol;(2-bromophenyl) carbonochloridate;(2-bromophenyl) piperidine-1-carboxylate;carbonyl dichloride is sourced from PubChem (CID 161448490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).