2-chloro-3a,7a-dihydro-1H-benzimidazole

C7H7ClN2 — CID 91312148

IUPAC2-chloro-3a,7a-dihydro-1H-benzimidazole
SMILESClC1=NC2C=CC=CC2N1
InChIInChI=1S/C7H7ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-6H,(H,9,10)
InChIKeyXEEOYUDWGSBVNN-UHFFFAOYSA-N
MW154.60 g/mol
LogP1.05
Rot. Bonds

About 2-chloro-3a,7a-dihydro-1H-benzimidazole

2-chloro-3a,7a-dihydro-1H-benzimidazole (PubChem CID 91312148) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 2-chloro-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name2-chloro-3a,7a-dihydro-1H-benzimidazole
PubChem CID91312148
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name2-chloro-3a,7a-dihydro-1H-benzimidazole
SMILESClC1=NC2C=CC=CC2N1
InChIInChI=1S/C7H7ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-6H,(H,9,10)
InChIKeyXEEOYUDWGSBVNN-UHFFFAOYSA-N
XLogP1.05
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3a,7a-dihydro-1H-benzimidazole?
The IUPAC name of 2-chloro-3a,7a-dihydro-1H-benzimidazole (CID 91312148) is 2-chloro-3a,7a-dihydro-1H-benzimidazole.
What is the SMILES notation for 2-chloro-3a,7a-dihydro-1H-benzimidazole?
The canonical SMILES for 2-chloro-3a,7a-dihydro-1H-benzimidazole is ClC1=NC2C=CC=CC2N1.
What is the InChIKey of 2-chloro-3a,7a-dihydro-1H-benzimidazole?
The InChIKey is XEEOYUDWGSBVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-6H,(H,9,10).
What are the key properties of 2-chloro-3a,7a-dihydro-1H-benzimidazole?
2-chloro-3a,7a-dihydro-1H-benzimidazole has a molecular weight of 154.60 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 91312148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).