CID 160939714

C14H25BCl2NO2 — CID 160939714

IUPAC—
SMILESCC.COC1CCC(=O)N(C2C(Cl)CCCC2Cl)C1.[B]
InChIInChI=1S/C12H19Cl2NO2.C2H6.B/c1-17-8-5-6-11(16)15(7-8)12-9(13)3-2-4-10(12)14;1-2;/h8-10,12H,2-7H2,1H3;1-2H3;
InChIKeyYSUQLCIKIHZVAY-UHFFFAOYSA-N
MW321.08 g/mol
LogP3.04
Rot. Bonds2

About CID 160939714

CID 160939714 (PubChem CID 160939714) has the molecular formula C14H25BCl2NO2 and a molecular weight of 321.08 g/mol.

Molecular Properties

Compound NameCID 160939714
PubChem CID160939714
Molecular FormulaC14H25BCl2NO2
Molecular Weight321.08 g/mol
Exact Mass320.14
IUPAC Name—
SMILESCC.COC1CCC(=O)N(C2C(Cl)CCCC2Cl)C1.[B]
InChIInChI=1S/C12H19Cl2NO2.C2H6.B/c1-17-8-5-6-11(16)15(7-8)12-9(13)3-2-4-10(12)14;1-2;/h8-10,12H,2-7H2,1H3;1-2H3;
InChIKeyYSUQLCIKIHZVAY-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.08
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160939714?
The IUPAC name of CID 160939714 (CID 160939714) is not available.
What is the SMILES notation for CID 160939714?
The canonical SMILES for CID 160939714 is CC.COC1CCC(=O)N(C2C(Cl)CCCC2Cl)C1.[B].
What is the InChIKey of CID 160939714?
The InChIKey is YSUQLCIKIHZVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2NO2.C2H6.B/c1-17-8-5-6-11(16)15(7-8)12-9(13)3-2-4-10(12)14;1-2;/h8-10,12H,2-7H2,1H3;1-2H3;.
What are the key properties of CID 160939714?
CID 160939714 has a molecular weight of 321.08 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160939714 is sourced from PubChem (CID 160939714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).