potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate

C31H44Br6KN5O7 — CID 172947497

IUPACpotassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate
SMILESC.C1CCOC1.CC(C)(C)ON=O.CC(C)(C)[O-].Cc1nc(Br)ccc1Br.O.O/N=C\c1nc(Br)ccc1Br.O=Cc1nc(Br)ccc1Br.[K+]
InChIInChI=1S/C6H4Br2N2O.C6H3Br2NO.C6H5Br2N.C4H9NO2.C4H8O.C4H9O.CH4.K.H2O/c7-4-1-2-6(8)10-5(4)3-9-11;7-4-1-2-6(8)9-5(4)3-10;1-4-5(7)2-3-6(8)9-4;1-4(2,3)7-5-6;1-2-4-5-3-1;1-4(2,3)5;;;/h1-3,11H;1-3H;2-3H,1H3;1-3H3;1-4H2;1-3H3;1H4;;1H2/q;;;;;-1;;+1;/b9-3-;;;;;;;;
InChIKeyWEJMSQPKYBTMMR-PJYUTAOSSA-N
MW1117.24 g/mol
LogP6.99
Rot. Bonds3

About potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate

potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate (PubChem CID 172947497) has the molecular formula C31H44Br6KN5O7 and a molecular weight of 1117.24 g/mol. Its IUPAC name is potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate.

Molecular Properties

Compound Namepotassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate
PubChem CID172947497
Molecular FormulaC31H44Br6KN5O7
Molecular Weight1117.24 g/mol
Exact Mass1110.80
IUPAC Namepotassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate
SMILESC.C1CCOC1.CC(C)(C)ON=O.CC(C)(C)[O-].Cc1nc(Br)ccc1Br.O.O/N=C\c1nc(Br)ccc1Br.O=Cc1nc(Br)ccc1Br.[K+]
InChIInChI=1S/C6H4Br2N2O.C6H3Br2NO.C6H5Br2N.C4H9NO2.C4H8O.C4H9O.CH4.K.H2O/c7-4-1-2-6(8)10-5(4)3-9-11;7-4-1-2-6(8)9-5(4)3-10;1-4-5(7)2-3-6(8)9-4;1-4(2,3)7-5-6;1-2-4-5-3-1;1-4(2,3)5;;;/h1-3,11H;1-3H;2-3H,1H3;1-3H3;1-4H2;1-3H3;1H4;;1H2/q;;;;;-1;;+1;/b9-3-;;;;;;;;
InChIKeyWEJMSQPKYBTMMR-PJYUTAOSSA-N
XLogP6.99
TPSA190.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.24
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

Analyze potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate?
The IUPAC name of potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate (CID 172947497) is potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate.
What is the SMILES notation for potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate?
The canonical SMILES for potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate is C.C1CCOC1.CC(C)(C)ON=O.CC(C)(C)[O-].Cc1nc(Br)ccc1Br.O.O/N=C\c1nc(Br)ccc1Br.O=Cc1nc(Br)ccc1Br.[K+].
What is the InChIKey of potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate?
The InChIKey is WEJMSQPKYBTMMR-PJYUTAOSSA-N. The full InChI is InChI=1S/C6H4Br2N2O.C6H3Br2NO.C6H5Br2N.C4H9NO2.C4H8O.C4H9O.CH4.K.H2O/c7-4-1-2-6(8)10-5(4)3-9-11;7-4-1-2-6(8)9-5(4)3-10;1-4-5(7)2-3-6(8)9-4;1-4(2,3)7-5-6;1-2-4-5-3-1;1-4(2,3)5;;;/h1-3,11H;1-3H;2-3H,1H3;1-3H3;1-4H2;1-3H3;1H4;;1H2/q;;;;;-1;;+1;/b9-3-;;;;;;;;.
What are the key properties of potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate?
potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate has a molecular weight of 1117.24 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl nitrite;3,6-dibromo-2-methylpyridine;3,6-dibromopyridine-2-carbaldehyde;(NZ)-N-[(3,6-dibromo-2-pyridinyl)methylidene]hydroxylamine;methane;2-methylpropan-2-olate;oxolane;hydrate is sourced from PubChem (CID 172947497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).