ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate

C11H18N3O3+ — CID 168763260

IUPACethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate
SMILESCCOC(=O)CCCCC[n+]1cc[nH]c1N=O
InChIInChI=1S/C11H17N3O3/c1-2-17-10(15)6-4-3-5-8-14-9-7-12-11(14)13-16/h7,9H,2-6,8H2,1H3/p+1
InChIKeyJYBPFPIBDDESEN-UHFFFAOYSA-O
MW240.28 g/mol
LogP1.82
Rot. Bonds8

About ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate

ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate (PubChem CID 168763260) has the molecular formula C11H18N3O3+ and a molecular weight of 240.28 g/mol. Its IUPAC name is ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate
PubChem CID168763260
Molecular FormulaC11H18N3O3+
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Nameethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate
SMILESCCOC(=O)CCCCC[n+]1cc[nH]c1N=O
InChIInChI=1S/C11H17N3O3/c1-2-17-10(15)6-4-3-5-8-14-9-7-12-11(14)13-16/h7,9H,2-6,8H2,1H3/p+1
InChIKeyJYBPFPIBDDESEN-UHFFFAOYSA-O
XLogP1.82
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 6-nitrosohexanoate
CID 123851360
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl decanoate;methanol
CID 161391102
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid
CID 139945209

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate?
The IUPAC name of ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate (CID 168763260) is ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate?
The canonical SMILES for ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate is CCOC(=O)CCCCC[n+]1cc[nH]c1N=O.
What is the InChIKey of ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate?
The InChIKey is JYBPFPIBDDESEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3O3/c1-2-17-10(15)6-4-3-5-8-14-9-7-12-11(14)13-16/h7,9H,2-6,8H2,1H3/p+1.
What are the key properties of ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate?
ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate has a molecular weight of 240.28 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate is sourced from PubChem (CID 168763260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).