2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole

C16H15N3O3 — CID 96571449

IUPAC2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole
SMILESCc1cccc(O[C@@H](C)c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C16H15N3O3/c1-10-4-3-5-13(8-10)22-11(2)16-17-14-7-6-12(19(20)21)9-15(14)18-16/h3-9,11H,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyIZLPGIBFLGNKPT-NSHDSACASA-N
MW297.31 g/mol
LogP3.92
Rot. Bonds4

About 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole

2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole (PubChem CID 96571449) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole
PubChem CID96571449
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole
SMILESCc1cccc(O[C@@H](C)c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C16H15N3O3/c1-10-4-3-5-13(8-10)22-11(2)16-17-14-7-6-12(19(20)21)9-15(14)18-16/h3-9,11H,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyIZLPGIBFLGNKPT-NSHDSACASA-N
XLogP3.92
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole 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

1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 1079145
2-[1-(3,4-dimethylphenoxy)ethyl]-6-methyl-1H-benzimidazole
CID 46264663
1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate
CID 141392972
2-[(1S)-1-(2,6-dimethylphenoxy)ethyl]-6-methyl-1H-benzimidazole
CID 27408381
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-methoxy-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 43890057
2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
CID 43890079
2-[1-(3-chlorophenoxy)ethyl]-1H-benzimidazole
CID 55052996
6-chloro-2-[(1S)-1-(4-methylphenoxy)ethyl]-1H-benzimidazole
CID 51612369
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
CID 43890089
(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 59039113

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole (CID 96571449) is 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole is Cc1cccc(O[C@@H](C)c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1.
What is the InChIKey of 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole?
The InChIKey is IZLPGIBFLGNKPT-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-4-3-5-13(8-10)22-11(2)16-17-14-7-6-12(19(20)21)9-15(14)18-16/h3-9,11H,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole?
2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole has a molecular weight of 297.31 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 96571449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).