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

C11H18ClN3O3 — CID 135705473

IUPAC[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride
SMILESCCC(C)C(=O)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H17N3O3.ClH/c1-4-9(2)11(15)17-8-14-6-5-13(3)10(14)7-12-16;/h5-7,9H,4,8H2,1-3H3;1H
InChIKeyPERYNOYBXHDTQT-UHFFFAOYSA-N
MW275.74 g/mol
LogP-2.33
Rot. Bonds5

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

[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride (PubChem CID 135705473) 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-methylbutanoate chloride.

Molecular Properties

Compound Name[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride
PubChem CID135705473
Molecular FormulaC11H18ClN3O3
Molecular Weight275.74 g/mol
Exact Mass275.10
IUPAC Name[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride
SMILESCCC(C)C(=O)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C11H17N3O3.ClH/c1-4-9(2)11(15)17-8-14-6-5-13(3)10(14)7-12-16;/h5-7,9H,4,8H2,1-3H3;1H
InChIKeyPERYNOYBXHDTQT-UHFFFAOYSA-N
XLogP-2.33
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride?
The IUPAC name of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride (CID 135705473) is [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride.
What is the SMILES notation for [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride?
The canonical SMILES for [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride is CCC(C)C(=O)OCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride?
The InChIKey is PERYNOYBXHDTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3.ClH/c1-4-9(2)11(15)17-8-14-6-5-13(3)10(14)7-12-16;/h5-7,9H,4,8H2,1-3H3;1H.
What are the key properties of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride?
[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl 2-methylbutanoate chloride has a molecular weight of 275.74 g/mol, XLogP of -2.33, 5 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-methylbutanoate chloride is sourced from PubChem (CID 135705473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).