1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate

C18H15N3O6 — CID 1079145

IUPAC1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H](C)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C18H15N3O6/c1-10(16-19-14-8-7-13(21(24)25)9-15(14)20-16)27-18(23)12-5-3-11(4-6-12)17(22)26-2/h3-10H,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyGXFQOKIDDAMYMF-JTQLQIEISA-N
MW369.33 g/mol
LogP3.18
Rot. Bonds5

About 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate (PubChem CID 1079145) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
PubChem CID1079145
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H](C)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C18H15N3O6/c1-10(16-19-14-8-7-13(21(24)25)9-15(14)20-16)27-18(23)12-5-3-11(4-6-12)17(22)26-2/h3-10H,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyGXFQOKIDDAMYMF-JTQLQIEISA-N
XLogP3.18
TPSA124.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate
CID 141392972
2-methoxy-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 43890057
2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole
CID 96571449
2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
CID 43890079
4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890144
1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate
CID 154833747
N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
CID 43890089
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
CID 83144546

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate (CID 1079145) is 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)O[C@@H](C)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate?
The InChIKey is GXFQOKIDDAMYMF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15N3O6/c1-10(16-19-14-8-7-13(21(24)25)9-15(14)20-16)27-18(23)12-5-3-11(4-6-12)17(22)26-2/h3-10H,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate has a molecular weight of 369.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 1079145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).