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

C9H12BrN3O4 — CID 141294627

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)Br
InChIInChI=1S/C9H12BrN3O4/c1-6(10)9(14)17-4-3-12-7(2)11-5-8(12)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyYXQZNLFEKRXXMG-UHFFFAOYSA-N
MW306.12 g/mol
LogP1.43
Rot. Bonds5

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate (PubChem CID 141294627) has the molecular formula C9H12BrN3O4 and a molecular weight of 306.12 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
PubChem CID141294627
Molecular FormulaC9H12BrN3O4
Molecular Weight306.12 g/mol
Exact Mass305.00
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)Br
InChIInChI=1S/C9H12BrN3O4/c1-6(10)9(14)17-4-3-12-7(2)11-5-8(12)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyYXQZNLFEKRXXMG-UHFFFAOYSA-N
XLogP1.43
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
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CID 60541994
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
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2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
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CID 14889556
(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 3,5-dichlorobenzoate
CID 60592163
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-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate (CID 141294627) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)Br.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate?
The InChIKey is YXQZNLFEKRXXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O4/c1-6(10)9(14)17-4-3-12-7(2)11-5-8(12)13(15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate has a molecular weight of 306.12 g/mol, XLogP of 1.43, 5 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 2-bromopropanoate is sourced from PubChem (CID 141294627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).