7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole

C16H20Cl2N2 — CID 43667424

IUPAC7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole
SMILESCC(Cl)c1nc2cccc(Cl)c2n1C1CCCCCC1
InChIInChI=1S/C16H20Cl2N2/c1-11(17)16-19-14-10-6-9-13(18)15(14)20(16)12-7-4-2-3-5-8-12/h6,9-12H,2-5,7-8H2,1H3
InChIKeySBXHXZSYPYOXPN-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.88
Rot. Bonds2

About 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole

7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole (PubChem CID 43667424) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole.

Molecular Properties

Compound Name7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole
PubChem CID43667424
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole
SMILESCC(Cl)c1nc2cccc(Cl)c2n1C1CCCCCC1
InChIInChI=1S/C16H20Cl2N2/c1-11(17)16-19-14-10-6-9-13(18)15(14)20(16)12-7-4-2-3-5-8-12/h6,9-12H,2-5,7-8H2,1H3
InChIKeySBXHXZSYPYOXPN-UHFFFAOYSA-N
XLogP5.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole?
The IUPAC name of 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole (CID 43667424) is 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole.
What is the SMILES notation for 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole?
The canonical SMILES for 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole is CC(Cl)c1nc2cccc(Cl)c2n1C1CCCCCC1.
What is the InChIKey of 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole?
The InChIKey is SBXHXZSYPYOXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2/c1-11(17)16-19-14-10-6-9-13(18)15(14)20(16)12-7-4-2-3-5-8-12/h6,9-12H,2-5,7-8H2,1H3.
What are the key properties of 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole?
7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole has a molecular weight of 311.26 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(1-chloroethyl)-1-cycloheptylbenzimidazole is sourced from PubChem (CID 43667424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).