CID 87892137

C13H16BCl2N — CID 87892137

IUPAC—
SMILES[B]N1CCC(C)(C)c2cc(CCCl)c(Cl)cc21
InChIInChI=1S/C13H16BCl2N/c1-13(2)4-6-17(14)12-8-11(16)9(3-5-15)7-10(12)13/h7-8H,3-6H2,1-2H3
InChIKeyOBWPVYJPGFKMKU-UHFFFAOYSA-N
MW268.00 g/mol
LogP3.69
Rot. Bonds2

About CID 87892137

CID 87892137 (PubChem CID 87892137) has the molecular formula C13H16BCl2N and a molecular weight of 268.00 g/mol.

Molecular Properties

Compound NameCID 87892137
PubChem CID87892137
Molecular FormulaC13H16BCl2N
Molecular Weight268.00 g/mol
Exact Mass267.08
IUPAC Name—
SMILES[B]N1CCC(C)(C)c2cc(CCCl)c(Cl)cc21
InChIInChI=1S/C13H16BCl2N/c1-13(2)4-6-17(14)12-8-11(16)9(3-5-15)7-10(12)13/h7-8H,3-6H2,1-2H3
InChIKeyOBWPVYJPGFKMKU-UHFFFAOYSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.00
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87892137?
The IUPAC name of CID 87892137 (CID 87892137) is not available.
What is the SMILES notation for CID 87892137?
The canonical SMILES for CID 87892137 is [B]N1CCC(C)(C)c2cc(CCCl)c(Cl)cc21.
What is the InChIKey of CID 87892137?
The InChIKey is OBWPVYJPGFKMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BCl2N/c1-13(2)4-6-17(14)12-8-11(16)9(3-5-15)7-10(12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of CID 87892137?
CID 87892137 has a molecular weight of 268.00 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87892137 is sourced from PubChem (CID 87892137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).