2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole

C8H9ClN2 — CID 58770067

IUPAC2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole
SMILESClCC1=NC2C=CC=CC2N1
InChIInChI=1S/C8H9ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,6-7H,5H2,(H,10,11)
InChIKeyKRKWMIMZMIQPRN-UHFFFAOYSA-N
MW168.63 g/mol
LogP1.09
Rot. Bonds1

About 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole

2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole (PubChem CID 58770067) has the molecular formula C8H9ClN2 and a molecular weight of 168.63 g/mol. Its IUPAC name is 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole
PubChem CID58770067
Molecular FormulaC8H9ClN2
Molecular Weight168.63 g/mol
Exact Mass168.05
IUPAC Name2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole
SMILESClCC1=NC2C=CC=CC2N1
InChIInChI=1S/C8H9ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,6-7H,5H2,(H,10,11)
InChIKeyKRKWMIMZMIQPRN-UHFFFAOYSA-N
XLogP1.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.63
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-methyl-3a,7a-dihydro-1H-benzimidazole
CID 144315861
2,6-dimethyl-3a,7a-dihydro-1H-benzimidazole
CID 20641728
2-methyl-3a,7a-dihydro-1H-benzimidazole
CID 23396723
2-(6-chloro-3a,7a-dihydro-1H-benzimidazol-2-yl)-N-methylethanamine
CID 68331479
(7aR)-2-methyl-3a,7a-dihydro-1H-benzimidazole
CID 89016466
3a,7a-dihydro-1H-benzimidazol-2-ylmethanamine
CID 89023577
[(7aR)-3a,7a-dihydro-1H-benzimidazol-2-yl]methanamine
CID 89185806
2-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 89220153
ethane;2-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 143245948
butane;2-methyl-3a,7a-dihydro-1H-benzimidazole
CID 143637445
2-(3a,7a-dihydro-1H-benzimidazol-2-yl)ethanamine
CID 10511207

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole?
The IUPAC name of 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole (CID 58770067) is 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole?
The canonical SMILES for 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole is ClCC1=NC2C=CC=CC2N1.
What is the InChIKey of 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole?
The InChIKey is KRKWMIMZMIQPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,6-7H,5H2,(H,10,11).
What are the key properties of 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole?
2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole has a molecular weight of 168.63 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 58770067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).