ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate

C18H16ClN3O4 — CID 22508700

IUPACethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccc([N+](=O)[O-])cc3Cl)c2c1
InChIInChI=1S/C18H16ClN3O4/c1-3-26-18(23)12-5-7-16-17(8-12)21(11(2)20-16)10-13-4-6-14(22(24)25)9-15(13)19/h4-9H,3,10H2,1-2H3
InChIKeyWUPGDOFTVQBEKR-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.13
Rot. Bonds5

About ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate

ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate (PubChem CID 22508700) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
PubChem CID22508700
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Nameethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccc([N+](=O)[O-])cc3Cl)c2c1
InChIInChI=1S/C18H16ClN3O4/c1-3-26-18(23)12-5-7-16-17(8-12)21(11(2)20-16)10-13-4-6-14(22(24)25)9-15(13)19/h4-9H,3,10H2,1-2H3
InChIKeyWUPGDOFTVQBEKR-UHFFFAOYSA-N
XLogP4.13
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508820
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
ethyl 3-[(2,6-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18681136
ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508782
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467655
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
CID 18681168
ethyl 2-methyl-3-[(2-phenylphenyl)methyl]benzimidazole-5-carboxylate
CID 18681064
3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 174361162
ethyl 2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18315443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate (CID 22508700) is ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(C)n(Cc3ccc([N+](=O)[O-])cc3Cl)c2c1.
What is the InChIKey of ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The InChIKey is WUPGDOFTVQBEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-3-26-18(23)12-5-7-16-17(8-12)21(11(2)20-16)10-13-4-6-14(22(24)25)9-15(13)19/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate has a molecular weight of 373.80 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 22508700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).