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

C10H14N3O2+ — CID 135705398

IUPAC(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
SMILESC=C=CCOCn1cc[n+](C)c1/C=N/O
InChIInChI=1S/C10H13N3O2/c1-3-4-7-15-9-13-6-5-12(2)10(13)8-11-14/h4-6,8H,1,7,9H2,2H3/p+1
InChIKeyOKMAYVNEWDFFRA-UHFFFAOYSA-O
MW208.24 g/mol
LogP0.44
Rot. Bonds5

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

(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135705398) has the molecular formula C10H14N3O2+ and a molecular weight of 208.24 g/mol. Its IUPAC name is (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
PubChem CID135705398
Molecular FormulaC10H14N3O2+
Molecular Weight208.24 g/mol
Exact Mass208.11
IUPAC Name(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
SMILESC=C=CCOCn1cc[n+](C)c1/C=N/O
InChIInChI=1S/C10H13N3O2/c1-3-4-7-15-9-13-6-5-12(2)10(13)8-11-14/h4-6,8H,1,7,9H2,2H3/p+1
InChIKeyOKMAYVNEWDFFRA-UHFFFAOYSA-O
XLogP0.44
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.44
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

(NE)-N-[[1-(ethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705450
(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705465
(NZ)-N-[[1-methyl-3-[[(Z)-pent-2-enoxy]methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135612730
(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705467
(NZ)-N-[[1-methyl-3-(pent-4-ynoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770456
(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135789875
(NZ)-N-[[1-[(E)-4-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]but-2-enyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135589978
(NZ)-N-[[1-(but-3-yn-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770440
(NZ)-N-[[1-methyl-3-(pent-3-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135770445
(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-[(2-methyl-2-nitropropoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135618695

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine (CID 135705398) is (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine is C=C=CCOCn1cc[n+](C)c1/C=N/O.
What is the InChIKey of (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is OKMAYVNEWDFFRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N3O2/c1-3-4-7-15-9-13-6-5-12(2)10(13)8-11-14/h4-6,8H,1,7,9H2,2H3/p+1.
What are the key properties of (NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-(buta-2,3-dienoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 208.24 g/mol, XLogP of 0.44, 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 is sourced from PubChem (CID 135705398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).