(E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium

C14H18N3O3+ — CID 54703401

IUPAC(E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium
SMILESCC(C)(C)OC(=O)/C([N+]#N)=C(\O)CCc1ccccn1
InChIInChI=1S/C14H17N3O3/c1-14(2,3)20-13(19)12(17-15)11(18)8-7-10-6-4-5-9-16-10/h4-6,9H,7-8H2,1-3H3/p+1
InChIKeyKTKONWGOTJONDU-UHFFFAOYSA-O
MW276.32 g/mol
LogP2.98
Rot. Bonds4

About (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium

(E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium (PubChem CID 54703401) has the molecular formula C14H18N3O3+ and a molecular weight of 276.32 g/mol. Its IUPAC name is (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium.

Molecular Properties

Compound Name(E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium
PubChem CID54703401
Molecular FormulaC14H18N3O3+
Molecular Weight276.32 g/mol
Exact Mass276.13
IUPAC Name(E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium
SMILESCC(C)(C)OC(=O)/C([N+]#N)=C(\O)CCc1ccccn1
InChIInChI=1S/C14H17N3O3/c1-14(2,3)20-13(19)12(17-15)11(18)8-7-10-6-4-5-9-16-10/h4-6,9H,7-8H2,1-3H3/p+1
InChIKeyKTKONWGOTJONDU-UHFFFAOYSA-O
XLogP2.98
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-pyridin-2-ylethylamino)acetate
CID 60680814
N-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpropanamide
CID 79039378
3-methoxy-2-methyl-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 120613692
tert-butyl 3-(pyridin-2-ylmethoxy)propanoate
CID 14833129
methyl 2,2-dimethyl-3-(3-pyridin-2-ylpropanoylamino)propanoate
CID 75425844
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
4-ethyl-1-pyridin-2-ylhexan-3-one
CID 105117455
N-methyl-3-pyridin-2-ylpropanamide
CID 14093010
tert-butyl N-[4-(2-pyridin-2-ylethylamino)cyclohexyl]carbamate
CID 68885257
2-methyl-2-(2-pyridin-2-ylethylsulfanyl)propanoic acid
CID 81223611
tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 122152214
N-(2-amino-2-methylpropyl)-3-pyridin-2-ylpropanamide
CID 81483427

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium?
The IUPAC name of (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium (CID 54703401) is (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium.
What is the SMILES notation for (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium?
The canonical SMILES for (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium is CC(C)(C)OC(=O)/C([N+]#N)=C(\O)CCc1ccccn1.
What is the InChIKey of (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium?
The InChIKey is KTKONWGOTJONDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,3)20-13(19)12(17-15)11(18)8-7-10-6-4-5-9-16-10/h4-6,9H,7-8H2,1-3H3/p+1.
What are the key properties of (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium?
(E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium has a molecular weight of 276.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-pyridin-2-ylpent-2-ene-2-diazonium is sourced from PubChem (CID 54703401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).