[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride

C11H18ClN3O3 — CID 135705437

IUPAC[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride
SMILESC[n+]1ccn(COC(=O)C(C)(C)C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H17N3O3.ClH/c1-11(2,3)10(15)17-8-14-6-5-13(4)9(14)7-12-16;/h5-7H,8H2,1-4H3;1H
InChIKeyPENBHHXSIXEFIR-UHFFFAOYSA-N
MW275.74 g/mol
LogP-2.33
Rot. Bonds3

About [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride

[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride (PubChem CID 135705437) has the molecular formula C11H18ClN3O3 and a molecular weight of 275.74 g/mol. Its IUPAC name is [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride.

Molecular Properties

Compound Name[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride
PubChem CID135705437
Molecular FormulaC11H18ClN3O3
Molecular Weight275.74 g/mol
Exact Mass275.10
IUPAC Name[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride
SMILESC[n+]1ccn(COC(=O)C(C)(C)C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H17N3O3.ClH/c1-11(2,3)10(15)17-8-14-6-5-13(4)9(14)7-12-16;/h5-7H,8H2,1-4H3;1H
InChIKeyPENBHHXSIXEFIR-UHFFFAOYSA-N
XLogP-2.33
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 5-2.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-3-methylimidazolium acetate
CID 11658353
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride
CID 9549448
1H-Imidazolium, 1-((2,2-dimethylpropoxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705445
1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-(((4-pentyn-2-yl)oxy)methyl)-, chloride
CID 135705497
1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-(((1-pentyn-3-yl)oxy)methyl)-, chloride
CID 135705499
1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((1,2,2-trimethylpropoxy)methyl)-, chloride
CID 135705529
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CID 747640
1H-Imidazolium, 1-((2,3-butadienyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705397
1H-Imidazolium, 1-(butoxymethyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705403
1H-Imidazolium, 1-((3-butynyloxy)methyl)-3-(1,1-dimethylethyl)-2-((hydroxyimino)methyl)-, chloride
CID 135705405
WR 254416
CID 135705407
1H-Imidazolium, 1-((cyclobutyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705411

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride?
The IUPAC name of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride (CID 135705437) is [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride.
What is the SMILES notation for [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride?
The canonical SMILES for [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride is C[n+]1ccn(COC(=O)C(C)(C)C)c1/C=N/O.[Cl-].
What is the InChIKey of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride?
The InChIKey is PENBHHXSIXEFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3.ClH/c1-11(2,3)10(15)17-8-14-6-5-13(4)9(14)7-12-16;/h5-7H,8H2,1-4H3;1H.
What are the key properties of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride?
[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride has a molecular weight of 275.74 g/mol, XLogP of -2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2,2-dimethylpropanoate chloride is sourced from PubChem (CID 135705437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).