ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate

C9H13N3O4 — CID 15163434

IUPACethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C9H13N3O4/c1-4-16-9(13)6(2)11-5-8(12(14)15)10-7(11)3/h5-6H,4H2,1-3H3/t6-/m1/s1
InChIKeyRKGXMCYEHKVIRF-ZCFIWIBFSA-N
MW227.22 g/mol
LogP1.22
Rot. Bonds4

About ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate

ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate (PubChem CID 15163434) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
PubChem CID15163434
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Nameethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C9H13N3O4/c1-4-16-9(13)6(2)11-5-8(12(14)15)10-7(11)3/h5-6H,4H2,1-3H3/t6-/m1/s1
InChIKeyRKGXMCYEHKVIRF-ZCFIWIBFSA-N
XLogP1.22
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.22
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

methyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 15163431
methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 15163440
methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 15163437
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
(2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol
CID 102349769
ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate
CID 166482678
1-butyl-2-methyl-4-nitroimidazole
CID 2801466
ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanoate
CID 124673288
(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol
CID 59711077
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate
CID 165490170
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate?
The IUPAC name of ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate (CID 15163434) is ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate is CCOC(=O)[C@@H](C)n1cc([N+](=O)[O-])nc1C.
What is the InChIKey of ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate?
The InChIKey is RKGXMCYEHKVIRF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4-16-9(13)6(2)11-5-8(12(14)15)10-7(11)3/h5-6H,4H2,1-3H3/t6-/m1/s1.
What are the key properties of ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate?
ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate has a molecular weight of 227.22 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate is sourced from PubChem (CID 15163434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).