(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

C13H15ClFN3O2 — CID 135789875

IUPAC(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCc2ccc(F)cc2)c1/C=N/O.[Cl-]
InChIInChI=1S/C13H14FN3O2.ClH/c1-16-6-7-17(13(16)8-15-18)10-19-9-11-2-4-12(14)5-3-11;/h2-8H,9-10H2,1H3;1H
InChIKeyRMFHIXWWZVPJAN-UHFFFAOYSA-N
MW299.73 g/mol
LogP-1.56
Rot. Bonds5

About (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135789875) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135789875
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC[n+]1ccn(COCc2ccc(F)cc2)c1/C=N/O.[Cl-]
InChIInChI=1S/C13H14FN3O2.ClH/c1-16-6-7-17(13(16)8-15-18)10-19-9-11-2-4-12(14)5-3-11;/h2-8H,9-10H2,1H3;1H
InChIKeyRMFHIXWWZVPJAN-UHFFFAOYSA-N
XLogP-1.56
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(NE)-N-[[1-(ethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705450
(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705467
(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705398
(NZ)-N-[[1-methyl-3-(pent-4-ynoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770456
(NE)-N-[[1-methyl-3-[(2-methyl-2-nitropropoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135618695
(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770186
(NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine
CID 135524592
(NZ)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764780
(NE)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705503
(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135920963
(NZ)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764922
(NE)-N-[[1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705477

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135789875) is (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is C[n+]1ccn(COCc2ccc(F)cc2)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is RMFHIXWWZVPJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2.ClH/c1-16-6-7-17(13(16)8-15-18)10-19-9-11-2-4-12(14)5-3-11;/h2-8H,9-10H2,1H3;1H.
What are the key properties of (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 299.73 g/mol, XLogP of -1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135789875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).