ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate

C10H16N4O4 — CID 103860053

IUPACethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C10H16N4O4/c1-5-18-8(15)6-12(3)10-9(14(16)17)11-7(2)13(10)4/h5-6H2,1-4H3
InChIKeyTYVUFYFTEYVYMW-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.64
Rot. Bonds5

About ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate

ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate (PubChem CID 103860053) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate
PubChem CID103860053
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Nameethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C10H16N4O4/c1-5-18-8(15)6-12(3)10-9(14(16)17)11-7(2)13(10)4/h5-6H2,1-4H3
InChIKeyTYVUFYFTEYVYMW-UHFFFAOYSA-N
XLogP0.64
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N'-(2,3-dimethyl-5-nitroimidazol-4-yl)-N'-methylethane-1,2-diamine
CID 103554965
N-(azetidin-3-yl)-N,2,3-trimethyl-5-nitroimidazol-4-amine
CID 103555031
ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-N,N-dimethylmethanamine
CID 147221939
ethyl 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]acetate
CID 62005956
ethyl 2-[ethyl-(1-methyl-4-nitropyrazol-3-yl)amino]acetate
CID 103080497
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate
CID 47439641
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
ethyl 2-[methyl-(1,2,2,5,5-pentamethylimidazol-4-yl)amino]acetate
CID 11514391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate (CID 103860053) is ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate is CCOC(=O)CN(C)c1c([N+](=O)[O-])nc(C)n1C.
What is the InChIKey of ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate?
The InChIKey is TYVUFYFTEYVYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-5-18-8(15)6-12(3)10-9(14(16)17)11-7(2)13(10)4/h5-6H2,1-4H3.
What are the key properties of ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate?
ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate has a molecular weight of 256.26 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)-methylamino]acetate is sourced from PubChem (CID 103860053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).