6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole

C18H18ClN3O3 — CID 118456354

IUPAC6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole
SMILESCCn1c(C(C)(C)Oc2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClN3O3/c1-4-21-16-11-12(19)5-10-15(16)20-17(21)18(2,3)25-14-8-6-13(7-9-14)22(23)24/h5-11H,4H2,1-3H3
InChIKeyOMZBMASRXYBHFC-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.93
Rot. Bonds5

About 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole

6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole (PubChem CID 118456354) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole.

Molecular Properties

Compound Name6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole
PubChem CID118456354
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole
SMILESCCn1c(C(C)(C)Oc2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClN3O3/c1-4-21-16-11-12(19)5-10-15(16)20-17(21)18(2,3)25-14-8-6-13(7-9-14)22(23)24/h5-11H,4H2,1-3H3
InChIKeyOMZBMASRXYBHFC-UHFFFAOYSA-N
XLogP4.93
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole
CID 118456342
2-[2-(2,4-dichlorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-amine
CID 118456125
2-tert-butyl-6-chloro-1H-benzimidazole;2-tert-butyl-5-chloro-1-methylbenzimidazole;2-tert-butyl-1-ethylbenzimidazole;2-tert-butyl-6-nitro-1H-benzimidazole
CID 165083602
1-(6-chloro-1-ethylbenzimidazol-2-yl)-N-methylmethanamine
CID 46310511
2-(6-chloro-1-propylbenzimidazol-2-yl)butan-2-amine
CID 115472892
2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole
CID 126491644
1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
CID 20979717
1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline
CID 115472577
1-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625571
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate
CID 4829089
[5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
CID 59449363

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole?
The IUPAC name of 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole (CID 118456354) is 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole.
What is the SMILES notation for 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole?
The canonical SMILES for 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole is CCn1c(C(C)(C)Oc2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole?
The InChIKey is OMZBMASRXYBHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-4-21-16-11-12(19)5-10-15(16)20-17(21)18(2,3)25-14-8-6-13(7-9-14)22(23)24/h5-11H,4H2,1-3H3.
What are the key properties of 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole?
6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole has a molecular weight of 359.81 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole is sourced from PubChem (CID 118456354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).