ethyl 4-(4-nitroimidazol-1-yl)butanoate

C9H13N3O4 — CID 20711251

IUPACethyl 4-(4-nitroimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4/c1-2-16-9(13)4-3-5-11-6-8(10-7-11)12(14)15/h6-7H,2-5H2,1H3
InChIKeyKLDGMVQUGCGEGJ-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.13
Rot. Bonds6

About ethyl 4-(4-nitroimidazol-1-yl)butanoate

ethyl 4-(4-nitroimidazol-1-yl)butanoate (PubChem CID 20711251) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl 4-(4-nitroimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-nitroimidazol-1-yl)butanoate
PubChem CID20711251
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Nameethyl 4-(4-nitroimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4/c1-2-16-9(13)4-3-5-11-6-8(10-7-11)12(14)15/h6-7H,2-5H2,1H3
InChIKeyKLDGMVQUGCGEGJ-UHFFFAOYSA-N
XLogP1.13
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-nitroimidazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-nitroimidazol-1-yl)butanoate (CID 20711251) is ethyl 4-(4-nitroimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-nitroimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-nitroimidazol-1-yl)butanoate is CCOC(=O)CCCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-nitroimidazol-1-yl)butanoate?
The InChIKey is KLDGMVQUGCGEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-16-9(13)4-3-5-11-6-8(10-7-11)12(14)15/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-(4-nitroimidazol-1-yl)butanoate?
ethyl 4-(4-nitroimidazol-1-yl)butanoate has a molecular weight of 227.22 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-nitroimidazol-1-yl)butanoate is sourced from PubChem (CID 20711251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).