CID 157254352

C22H21BBr2F2IN4O4 — CID 157254352

IUPAC—
SMILESBr.I.Nc1ncco1.O=C(CBr)c1ccc(F)cc1.[B].[H]/N=c1\occn1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H9FN2O2.C8H6BrFO.C3H4N2O.B.BrH.HI/c12-9-3-1-8(2-4-9)10(15)7-14-5-6-16-11(14)13;9-5-8(11)6-1-3-7(10)4-2-6;4-3-5-1-2-6-3;;;/h1-6,13H,7H2;1-4H,5H2;1-2H,(H2,4,5);;2*1H/b13-11-;;;;;
InChIKeyCVAQRMJECCMCCZ-NQBKITKSSA-N
MW740.95 g/mol
LogP5.06
Rot. Bonds5

About CID 157254352

CID 157254352 (PubChem CID 157254352) has the molecular formula C22H21BBr2F2IN4O4 and a molecular weight of 740.95 g/mol.

Molecular Properties

Compound NameCID 157254352
PubChem CID157254352
Molecular FormulaC22H21BBr2F2IN4O4
Molecular Weight740.95 g/mol
Exact Mass738.90
IUPAC Name—
SMILESBr.I.Nc1ncco1.O=C(CBr)c1ccc(F)cc1.[B].[H]/N=c1\occn1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H9FN2O2.C8H6BrFO.C3H4N2O.B.BrH.HI/c12-9-3-1-8(2-4-9)10(15)7-14-5-6-16-11(14)13;9-5-8(11)6-1-3-7(10)4-2-6;4-3-5-1-2-6-3;;;/h1-6,13H,7H2;1-4H,5H2;1-2H,(H2,4,5);;2*1H/b13-11-;;;;;
InChIKeyCVAQRMJECCMCCZ-NQBKITKSSA-N
XLogP5.06
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.95
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157254352?
The IUPAC name of CID 157254352 (CID 157254352) is not available.
What is the SMILES notation for CID 157254352?
The canonical SMILES for CID 157254352 is Br.I.Nc1ncco1.O=C(CBr)c1ccc(F)cc1.[B].[H]/N=c1\occn1CC(=O)c1ccc(F)cc1.
What is the InChIKey of CID 157254352?
The InChIKey is CVAQRMJECCMCCZ-NQBKITKSSA-N. The full InChI is InChI=1S/C11H9FN2O2.C8H6BrFO.C3H4N2O.B.BrH.HI/c12-9-3-1-8(2-4-9)10(15)7-14-5-6-16-11(14)13;9-5-8(11)6-1-3-7(10)4-2-6;4-3-5-1-2-6-3;;;/h1-6,13H,7H2;1-4H,5H2;1-2H,(H2,4,5);;2*1H/b13-11-;;;;;.
What are the key properties of CID 157254352?
CID 157254352 has a molecular weight of 740.95 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157254352 is sourced from PubChem (CID 157254352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).