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

C9H13N3O3 — CID 59103067

IUPACethyl 4-(4-nitrosoimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cnc(N=O)c1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(13)4-3-5-12-6-8(11-14)10-7-12/h6-7H,2-5H2,1H3
InChIKeyYLYNLGHZOQFBRD-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.62
Rot. Bonds6

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

ethyl 4-(4-nitrosoimidazol-1-yl)butanoate (PubChem CID 59103067) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 4-(4-nitrosoimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-nitrosoimidazol-1-yl)butanoate
PubChem CID59103067
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 4-(4-nitrosoimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cnc(N=O)c1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(13)4-3-5-12-6-8(11-14)10-7-12/h6-7H,2-5H2,1H3
InChIKeyYLYNLGHZOQFBRD-UHFFFAOYSA-N
XLogP1.62
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
ethyl 3-[1-(3-aminopropyl)imidazol-4-yl]propanoate
CID 70612970
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
ethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
CID 14551426
ethyl 3-(1,2,4-triazol-4-yl)propanoate
CID 101010858
ethyl 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 119053470
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
diethyl hexanedioate
CID 160747628
ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate
CID 23593820
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
CID 113225179
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-nitrosoimidazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-nitrosoimidazol-1-yl)butanoate (CID 59103067) is ethyl 4-(4-nitrosoimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-nitrosoimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-nitrosoimidazol-1-yl)butanoate is CCOC(=O)CCCn1cnc(N=O)c1.
What is the InChIKey of ethyl 4-(4-nitrosoimidazol-1-yl)butanoate?
The InChIKey is YLYNLGHZOQFBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-15-9(13)4-3-5-12-6-8(11-14)10-7-12/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-(4-nitrosoimidazol-1-yl)butanoate?
ethyl 4-(4-nitrosoimidazol-1-yl)butanoate has a molecular weight of 211.22 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-nitrosoimidazol-1-yl)butanoate is sourced from PubChem (CID 59103067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).