(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate

C11H17N3O5 — CID 58463611

IUPAC(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate
SMILESCn1c(COC(=O)CCCCCO)cnc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5/c1-13-9(7-12-11(13)14(17)18)8-19-10(16)5-3-2-4-6-15/h7,15H,2-6,8H2,1H3
InChIKeySSKYBZZOELHUFX-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.92
Rot. Bonds8

About (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate

(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate (PubChem CID 58463611) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate.

Molecular Properties

Compound Name(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate
PubChem CID58463611
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate
SMILESCn1c(COC(=O)CCCCCO)cnc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5/c1-13-9(7-12-11(13)14(17)18)8-19-10(16)5-3-2-4-6-15/h7,15H,2-6,8H2,1H3
InChIKeySSKYBZZOELHUFX-UHFFFAOYSA-N
XLogP0.92
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate
CID 58463739
dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol
CID 162678903
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
CID 129031728
cyclopropane;5-(methoxymethyl)-1-methyl-2-nitroimidazole;1-methylaziridine
CID 145219668
5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole
CID 147867083
1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
CID 89385671
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
CID 122606363
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole
CID 165113642

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate?
The IUPAC name of (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate (CID 58463611) is (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate.
What is the SMILES notation for (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate?
The canonical SMILES for (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate is Cn1c(COC(=O)CCCCCO)cnc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate?
The InChIKey is SSKYBZZOELHUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-13-9(7-12-11(13)14(17)18)8-19-10(16)5-3-2-4-6-15/h7,15H,2-6,8H2,1H3.
What are the key properties of (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate?
(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate has a molecular weight of 271.27 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate is sourced from PubChem (CID 58463611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).