(NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine

C12H14N3O2+ — CID 135502207

IUPAC(NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
SMILESCOc1ccccc1-n1cc[n+](C)c1/C=N/O
InChIInChI=1S/C12H13N3O2/c1-14-7-8-15(12(14)9-13-16)10-5-3-4-6-11(10)17-2/h3-9H,1-2H3/p+1
InChIKeyHMKYQGKJWXBJRT-UHFFFAOYSA-O
MW232.26 g/mol
LogP1.12
Rot. Bonds3

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

(NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135502207) has the molecular formula C12H14N3O2+ and a molecular weight of 232.26 g/mol. Its IUPAC name is (NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
PubChem CID135502207
Molecular FormulaC12H14N3O2+
Molecular Weight232.26 g/mol
Exact Mass232.11
IUPAC Name(NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
SMILESCOc1ccccc1-n1cc[n+](C)c1/C=N/O
InChIInChI=1S/C12H13N3O2/c1-14-7-8-15(12(14)9-13-16)10-5-3-4-6-11(10)17-2/h3-9H,1-2H3/p+1
InChIKeyHMKYQGKJWXBJRT-UHFFFAOYSA-O
XLogP1.12
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.12
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-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine
CID 135524592
(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-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide
CID 135678169
(NE)-N-[[1-[(4-fluorophenyl)methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135789875
(NE)-N-[[1-methyl-3-(3-methylpent-4-yn-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705477
2-[(E)-hydroxyiminomethyl]-3-methoxyphenol
CID 135755375
(NZ)-N-[[1-(but-3-yn-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770440
(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135568364
2-[(E)-hydroxyiminomethyl]-6-methoxyphenol
CID 135460299
2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
CID 7286816
N-[(1-methyl-3-pentylimidazol-1-ium-2-yl)methylidene]hydroxylamine iodide
CID 144831504
N-[(1-methyl-3-tetradecylimidazol-1-ium-2-yl)methylidene]hydroxylamine
CID 137240541

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine (CID 135502207) is (NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine is COc1ccccc1-n1cc[n+](C)c1/C=N/O.
What is the InChIKey of (NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is HMKYQGKJWXBJRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O2/c1-14-7-8-15(12(14)9-13-16)10-5-3-4-6-11(10)17-2/h3-9H,1-2H3/p+1.
What are the key properties of (NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 232.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(2-methoxyphenyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135502207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).