methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate

C11H11N3O5 — CID 90229404

IUPACmethyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate
SMILESCOCc1nc2c(C(=O)OC)cc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C11H11N3O5/c1-18-5-9-12-8-4-6(14(16)17)3-7(10(8)13-9)11(15)19-2/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyCXNRZUWJMUEWIY-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.40
Rot. Bonds4

About methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate

methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate (PubChem CID 90229404) has the molecular formula C11H11N3O5 and a molecular weight of 265.23 g/mol. Its IUPAC name is methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate
PubChem CID90229404
Molecular FormulaC11H11N3O5
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Namemethyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate
SMILESCOCc1nc2c(C(=O)OC)cc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C11H11N3O5/c1-18-5-9-12-8-4-6(14(16)17)3-7(10(8)13-9)11(15)19-2/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyCXNRZUWJMUEWIY-UHFFFAOYSA-N
XLogP1.40
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate
CID 90229450
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
ethyl 6-nitro-1H-benzimidazole-4-carboxylate
CID 121232287
methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
CID 66890297
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole
CID 86687829
2-(methoxymethyl)-4,6-dimethyl-1H-benzimidazole
CID 82946869
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate
CID 159009427
methyl 2-methoxy-3-[1-(2-methoxy-3-methoxycarbonyl-5-nitrophenyl)pent-1-enyl]-5-nitrobenzoate
CID 10672633

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate (CID 90229404) is methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate is COCc1nc2c(C(=O)OC)cc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate?
The InChIKey is CXNRZUWJMUEWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c1-18-5-9-12-8-4-6(14(16)17)3-7(10(8)13-9)11(15)19-2/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate?
methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 90229404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).