1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole

C16H14Cl2N2 — CID 81152281

IUPAC1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3ccc(CCl)cc3Cl)c2cc1C
InChIInChI=1S/C16H14Cl2N2/c1-10-5-14-16(6-11(10)2)20(9-19-14)15-4-3-12(8-17)7-13(15)18/h3-7,9H,8H2,1-2H3
InChIKeyJIPCNPCMPALLQP-UHFFFAOYSA-N
MW305.21 g/mol
LogP5.03
Rot. Bonds2

About 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole

1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole (PubChem CID 81152281) has the molecular formula C16H14Cl2N2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole
PubChem CID81152281
Molecular FormulaC16H14Cl2N2
Molecular Weight305.21 g/mol
Exact Mass304.05
IUPAC Name1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3ccc(CCl)cc3Cl)c2cc1C
InChIInChI=1S/C16H14Cl2N2/c1-10-5-14-16(6-11(10)2)20(9-19-14)15-4-3-12(8-17)7-13(15)18/h3-7,9H,8H2,1-2H3
InChIKeyJIPCNPCMPALLQP-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.21
LogP ≤ 55.03
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 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole (CID 81152281) is 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole is Cc1cc2ncn(-c3ccc(CCl)cc3Cl)c2cc1C.
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole?
The InChIKey is JIPCNPCMPALLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2/c1-10-5-14-16(6-11(10)2)20(9-19-14)15-4-3-12(8-17)7-13(15)18/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole?
1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole has a molecular weight of 305.21 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 81152281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).