1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole

C13H15ClN2 — CID 77051544

IUPAC1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1CC=CCCl
InChIInChI=1S/C13H15ClN2/c1-2-13-15-11-7-3-4-8-12(11)16(13)10-6-5-9-14/h3-8H,2,9-10H2,1H3
InChIKeyZPGVSJNNZXMSCD-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.39
Rot. Bonds4

About 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole

1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole (PubChem CID 77051544) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole
PubChem CID77051544
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1CC=CCCl
InChIInChI=1S/C13H15ClN2/c1-2-13-15-11-7-3-4-8-12(11)16(13)10-6-5-9-14/h3-8H,2,9-10H2,1H3
InChIKeyZPGVSJNNZXMSCD-UHFFFAOYSA-N
XLogP3.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chloroethoxy)ethyl]-2-ethylbenzimidazole
CID 63664998
N-ethyl-N-[(2-ethylbenzimidazol-1-yl)methyl]ethanamine
CID 54753686
methyl 4-(2-ethylbenzimidazol-1-yl)-2-methylbut-2-enoate
CID 77074489
2-(2-ethylbenzimidazol-1-yl)-N-methylethanamine
CID 53211283
1-(3,3-dimethylbutyl)-2-ethylbenzimidazole
CID 115582370
(2S)-1-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 51975802
2-ethyl-1-(2-ethylsulfanylethyl)benzimidazole
CID 116622472
3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline
CID 63745945
(1-ethylbenzimidazol-2-yl)methylazanium chloride
CID 139581059
CID 59065201
CID 59065201
2-ethyl-1-(2-propan-2-yloxyethyl)benzimidazole
CID 115571125
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole?
The IUPAC name of 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole (CID 77051544) is 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole is CCc1nc2ccccc2n1CC=CCCl.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole?
The InChIKey is ZPGVSJNNZXMSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-2-13-15-11-7-3-4-8-12(11)16(13)10-6-5-9-14/h3-8H,2,9-10H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole?
1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole has a molecular weight of 234.73 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole is sourced from PubChem (CID 77051544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).