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

C10H16ClN3O3 — CID 135705489

IUPAC[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride
SMILESCCCC(=O)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C10H15N3O3.ClH/c1-3-4-10(14)16-8-13-6-5-12(2)9(13)7-11-15;/h5-7H,3-4,8H2,1-2H3;1H
InChIKeyAJQVMXQHGRFBIE-UHFFFAOYSA-N
MW261.71 g/mol
LogP-2.57
Rot. Bonds5

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

[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride (PubChem CID 135705489) has the molecular formula C10H16ClN3O3 and a molecular weight of 261.71 g/mol. Its IUPAC name is [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride.

Molecular Properties

Compound Name[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride
PubChem CID135705489
Molecular FormulaC10H16ClN3O3
Molecular Weight261.71 g/mol
Exact Mass261.09
IUPAC Name[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride
SMILESCCCC(=O)OCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C10H15N3O3.ClH/c1-3-4-10(14)16-8-13-6-5-12(2)9(13)7-11-15;/h5-7H,3-4,8H2,1-2H3;1H
InChIKeyAJQVMXQHGRFBIE-UHFFFAOYSA-N
XLogP-2.57
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 5-2.57
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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Related Compounds

1-Ethyl-3-methylimidazolium acetate
CID 11658353
Ethyl 1H-imidazole-1-butanoate
CID 3055389
1H-Imidazolium, 1-((2,2-dimethylpropoxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705445
1H-Imidazolium, 1-(((1-hexyn-3-yl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705461
1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((octyloxy)methyl)-, chloride
CID 135705487
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
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
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 butanoate chloride?
The IUPAC name of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride (CID 135705489) is [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride.
What is the SMILES notation for [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride?
The canonical SMILES for [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride is CCCC(=O)OCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride?
The InChIKey is AJQVMXQHGRFBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3.ClH/c1-3-4-10(14)16-8-13-6-5-12(2)9(13)7-11-15;/h5-7H,3-4,8H2,1-2H3;1H.
What are the key properties of [2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride?
[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methyl butanoate chloride has a molecular weight of 261.71 g/mol, XLogP of -2.57, 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 butanoate chloride is sourced from PubChem (CID 135705489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).