2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole

C12H11ClN2 — CID 79754296

IUPAC2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole
SMILESCn1c(CC#CCCl)nc2ccccc21
InChIInChI=1S/C12H11ClN2/c1-15-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13/h2-3,6-7H,8-9H2,1H3
InChIKeyQHBGUVSIIHVRAK-UHFFFAOYSA-N
MW218.69 g/mol
LogP2.36
Rot. Bonds1

About 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole

2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole (PubChem CID 79754296) has the molecular formula C12H11ClN2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole
PubChem CID79754296
Molecular FormulaC12H11ClN2
Molecular Weight218.69 g/mol
Exact Mass218.06
IUPAC Name2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole
SMILESCn1c(CC#CCCl)nc2ccccc21
InChIInChI=1S/C12H11ClN2/c1-15-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13/h2-3,6-7H,8-9H2,1H3
InChIKeyQHBGUVSIIHVRAK-UHFFFAOYSA-N
XLogP2.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobutyl)-1-methylbenzimidazole
CID 43142612
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
2-(1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 45075160
3-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 4585215
2-[(1-methylbenzimidazol-2-yl)methyl]phenol
CID 14452296
2-[(6-chloropyridazin-3-yl)methyl]-1-methylbenzimidazole
CID 79753901
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 974484
2-(4-chloro-2-methylpentyl)-1-methylbenzimidazole
CID 79751041
(E)-N-methyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine
CID 22114991
(E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine
CID 22114999
N-[(1-methylbenzimidazol-2-yl)methyl]methanesulfonamide
CID 110712040

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole?
The IUPAC name of 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole (CID 79754296) is 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole.
What is the SMILES notation for 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole?
The canonical SMILES for 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole is Cn1c(CC#CCCl)nc2ccccc21.
What is the InChIKey of 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole?
The InChIKey is QHBGUVSIIHVRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2/c1-15-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13/h2-3,6-7H,8-9H2,1H3.
What are the key properties of 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole?
2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole has a molecular weight of 218.69 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole is sourced from PubChem (CID 79754296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).