1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole

C15H15IN2 — CID 89066415

IUPAC1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole
SMILESCCn1c(C2=CC=CC(I)C2)nc2ccccc21
InChIInChI=1S/C15H15IN2/c1-2-18-14-9-4-3-8-13(14)17-15(18)11-6-5-7-12(16)10-11/h3-9,12H,2,10H2,1H3
InChIKeyLXBDTHXSTQXTSP-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.20
Rot. Bonds2

About 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole

1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole (PubChem CID 89066415) has the molecular formula C15H15IN2 and a molecular weight of 350.20 g/mol. Its IUPAC name is 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole.

Molecular Properties

Compound Name1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole
PubChem CID89066415
Molecular FormulaC15H15IN2
Molecular Weight350.20 g/mol
Exact Mass350.03
IUPAC Name1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole
SMILESCCn1c(C2=CC=CC(I)C2)nc2ccccc21
InChIInChI=1S/C15H15IN2/c1-2-18-14-9-4-3-8-13(14)17-15(18)11-6-5-7-12(16)10-11/h3-9,12H,2,10H2,1H3
InChIKeyLXBDTHXSTQXTSP-UHFFFAOYSA-N
XLogP4.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)-3-methylquinoxaline
CID 14365362
5-(1-ethylbenzimidazol-2-yl)-2H-imidazol-4-amine
CID 142273017
2-(1-ethylbenzimidazol-2-yl)-N-methylaniline
CID 43142634
CID 59065201
CID 59065201
1-ethyl-3-methylquinoxaline-2-thione
CID 146015013
1-ethyl-3-methylquinoxalin-2-one
CID 139075519
4-(1-ethylbenzimidazol-2-yl)-3-methylphenol
CID 136750847
1-ethyl-2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 171405751
1-cyclopropyl-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 43655424
1-ethyl-2-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]benzimidazole;dihydrate
CID 139069013
bis(1-ethylbenzimidazol-2-yl)methanone
CID 22887473
1-ethyl-2-propan-2-ylbenzimidazole
CID 962427

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole?
The IUPAC name of 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole (CID 89066415) is 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole.
What is the SMILES notation for 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole?
The canonical SMILES for 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole is CCn1c(C2=CC=CC(I)C2)nc2ccccc21.
What is the InChIKey of 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole?
The InChIKey is LXBDTHXSTQXTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2/c1-2-18-14-9-4-3-8-13(14)17-15(18)11-6-5-7-12(16)10-11/h3-9,12H,2,10H2,1H3.
What are the key properties of 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole?
1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole has a molecular weight of 350.20 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(5-iodocyclohexa-1,3-dien-1-yl)benzimidazole is sourced from PubChem (CID 89066415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).