(NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide

C11H12BrN3O2 — CID 45484595

IUPAC(NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide
SMILESCc1cc(C[n+]2cccc(/C=N/O)c2)on1.[Br-]
InChIInChI=1S/C11H11N3O2.BrH/c1-9-5-11(16-13-9)8-14-4-2-3-10(7-14)6-12-15;/h2-7H,8H2,1H3;1H/b12-6+;
InChIKeyQZVGRMGGNOZRIO-WXIWBVQFSA-N
MW298.14 g/mol
LogP-1.87
Rot. Bonds3

About (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide

(NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide (PubChem CID 45484595) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide.

Molecular Properties

Compound Name(NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide
PubChem CID45484595
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name(NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide
SMILESCc1cc(C[n+]2cccc(/C=N/O)c2)on1.[Br-]
InChIInChI=1S/C11H11N3O2.BrH/c1-9-5-11(16-13-9)8-14-4-2-3-10(7-14)6-12-15;/h2-7H,8H2,1H3;1H/b12-6+;
InChIKeyQZVGRMGGNOZRIO-WXIWBVQFSA-N
XLogP-1.87
TPSA62.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 5-1.87
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide?
The IUPAC name of (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide (CID 45484595) is (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide.
What is the SMILES notation for (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide?
The canonical SMILES for (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide is Cc1cc(C[n+]2cccc(/C=N/O)c2)on1.[Br-].
What is the InChIKey of (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide?
The InChIKey is QZVGRMGGNOZRIO-WXIWBVQFSA-N. The full InChI is InChI=1S/C11H11N3O2.BrH/c1-9-5-11(16-13-9)8-14-4-2-3-10(7-14)6-12-15;/h2-7H,8H2,1H3;1H/b12-6+;.
What are the key properties of (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide?
(NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide has a molecular weight of 298.14 g/mol, XLogP of -1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide is sourced from PubChem (CID 45484595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).