CID 59825939

C15H19BCl2NO2 — CID 59825939

IUPAC—
SMILESC[B]C(=O)N1CCOC(CCC)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19BCl2NO2/c1-3-6-15(11-4-5-12(17)13(18)9-11)10-19(7-8-21-15)14(20)16-2/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyHIXQEKQQCVOBML-UHFFFAOYSA-N
MW327.04 g/mol
LogP4.19
Rot. Bonds4

About CID 59825939

CID 59825939 (PubChem CID 59825939) has the molecular formula C15H19BCl2NO2 and a molecular weight of 327.04 g/mol.

Molecular Properties

Compound NameCID 59825939
PubChem CID59825939
Molecular FormulaC15H19BCl2NO2
Molecular Weight327.04 g/mol
Exact Mass326.09
IUPAC Name—
SMILESC[B]C(=O)N1CCOC(CCC)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19BCl2NO2/c1-3-6-15(11-4-5-12(17)13(18)9-11)10-19(7-8-21-15)14(20)16-2/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyHIXQEKQQCVOBML-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.04
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59825939?
The IUPAC name of CID 59825939 (CID 59825939) is not available.
What is the SMILES notation for CID 59825939?
The canonical SMILES for CID 59825939 is C[B]C(=O)N1CCOC(CCC)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of CID 59825939?
The InChIKey is HIXQEKQQCVOBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BCl2NO2/c1-3-6-15(11-4-5-12(17)13(18)9-11)10-19(7-8-21-15)14(20)16-2/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of CID 59825939?
CID 59825939 has a molecular weight of 327.04 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59825939 is sourced from PubChem (CID 59825939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).