2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid

C13H11N5O9 — CID 44516568

IUPAC2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O9/c1-7-14-6-11(18(25)26)15(7)2-3-27-12-9(13(19)20)4-8(16(21)22)5-10(12)17(23)24/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyBAVTYVPXXIMEBA-UHFFFAOYSA-N
MW381.26 g/mol
LogP1.69
Rot. Bonds8

About 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid

2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid (PubChem CID 44516568) has the molecular formula C13H11N5O9 and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid
PubChem CID44516568
Molecular FormulaC13H11N5O9
Molecular Weight381.26 g/mol
Exact Mass381.06
IUPAC Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O9/c1-7-14-6-11(18(25)26)15(7)2-3-27-12-9(13(19)20)4-8(16(21)22)5-10(12)17(23)24/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyBAVTYVPXXIMEBA-UHFFFAOYSA-N
XLogP1.69
TPSA193.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid?
The IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid (CID 44516568) is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid is Cc1ncc([N+](=O)[O-])n1CCOc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid?
The InChIKey is BAVTYVPXXIMEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O9/c1-7-14-6-11(18(25)26)15(7)2-3-27-12-9(13(19)20)4-8(16(21)22)5-10(12)17(23)24/h4-6H,2-3H2,1H3,(H,19,20).
What are the key properties of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid?
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid has a molecular weight of 381.26 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 44516568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).