ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate

C9H14N4O4 — CID 47439641

IUPACethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H14N4O4/c1-3-17-7(14)4-5-10-8-9(13(15)16)11-6-12(8)2/h6,10H,3-5H2,1-2H3
InChIKeyPUCQAZZHOMMTPM-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.69
Rot. Bonds6

About ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate

ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate (PubChem CID 47439641) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate
PubChem CID47439641
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Nameethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H14N4O4/c1-3-17-7(14)4-5-10-8-9(13(15)16)11-6-12(8)2/h6,10H,3-5H2,1-2H3
InChIKeyPUCQAZZHOMMTPM-UHFFFAOYSA-N
XLogP0.69
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
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

4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 15384546
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate
CID 23989828
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide
CID 36790213
N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 32878153
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
N-[2-(cyclopropylmethoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 113233506
N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine
CID 113338968
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate (CID 47439641) is ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate is CCOC(=O)CCNc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate?
The InChIKey is PUCQAZZHOMMTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-3-17-7(14)4-5-10-8-9(13(15)16)11-6-12(8)2/h6,10H,3-5H2,1-2H3.
What are the key properties of ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate?
ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate has a molecular weight of 242.23 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate is sourced from PubChem (CID 47439641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).