(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

C10H14ClN3O2 — CID 135705397

IUPAC(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC=C=CCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C10H13N3O2.ClH/c1-3-4-7-15-9-13-6-5-12(2)10(13)8-11-14;/h4-6,8H,1,7,9H2,2H3;1H
InChIKeyNSBJPDWNYWFXNJ-UHFFFAOYSA-N
MW243.69 g/mol
LogP-2.56
Rot. Bonds5

About (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (PubChem CID 135705397) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
PubChem CID135705397
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
SMILESC=C=CCOCn1cc[n+](C)c1/C=N/O.[Cl-]
InChIInChI=1S/C10H13N3O2.ClH/c1-3-4-7-15-9-13-6-5-12(2)10(13)8-11-14;/h4-6,8H,1,7,9H2,2H3;1H
InChIKeyNSBJPDWNYWFXNJ-UHFFFAOYSA-N
XLogP-2.56
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 5-2.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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
1-Ethynyl-2-(3-methoxyprop-1-ynyl)imidazole
CID 12130697
1H-Imidazolium, 1-((3-butynyloxy)methyl)-2,3-dimethyl-, chloride
CID 3088445
1H-Imidazolium, 1-((2-butenyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride, (?,E)-
CID 135705399
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

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride (CID 135705397) is (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is C=C=CCOCn1cc[n+](C)c1/C=N/O.[Cl-].
What is the InChIKey of (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
The InChIKey is NSBJPDWNYWFXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.ClH/c1-3-4-7-15-9-13-6-5-12(2)10(13)8-11-14;/h4-6,8H,1,7,9H2,2H3;1H.
What are the key properties of (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride has a molecular weight of 243.69 g/mol, XLogP of -2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 135705397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).