2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate

C10H15N3O4 — CID 10752600

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
SMILESCCCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C10H15N3O4/c1-3-4-10(14)17-6-5-12-8(2)11-7-9(12)13(15)16/h7H,3-6H2,1-2H3
InChIKeyJBQHUCCCGWWQLR-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.44
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate (PubChem CID 10752600) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
PubChem CID10752600
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
SMILESCCCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C10H15N3O4/c1-3-4-10(14)17-6-5-12-8(2)11-7-9(12)13(15)16/h7H,3-6H2,1-2H3
InChIKeyJBQHUCCCGWWQLR-UHFFFAOYSA-N
XLogP1.44
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate
CID 55913349
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate
CID 87758433
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
CID 13339448
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate
CID 60542056

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate (CID 10752600) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate is CCCC(=O)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate?
The InChIKey is JBQHUCCCGWWQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-4-10(14)17-6-5-12-8(2)11-7-9(12)13(15)16/h7H,3-6H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate has a molecular weight of 241.25 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate is sourced from PubChem (CID 10752600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).