5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate

C21H29BrI2N2O5V — CID 161063741

IUPAC5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate
SMILESC.C=C(C)OC(C)=O.COc1ccc(Br)cn1.COc1ccc(CC(C)=O)cn1.I[V]I
InChIInChI=1S/C9H11NO2.C6H6BrNO.C5H8O2.CH4.2HI.V/c1-7(11)5-8-3-4-9(12-2)10-6-8;1-9-6-3-2-5(7)4-8-6;1-4(2)7-5(3)6;;;;/h3-4,6H,5H2,1-2H3;2-4H,1H3;1H2,2-3H3;1H4;2*1H;/q;;;;;;+2/p-2
InChIKeyUDSVOUBTRHCEIZ-UHFFFAOYSA-L
MW774.13 g/mol
LogP6.56
Rot. Bonds5

About 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate

5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate (PubChem CID 161063741) has the molecular formula C21H29BrI2N2O5V and a molecular weight of 774.13 g/mol. Its IUPAC name is 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate.

Molecular Properties

Compound Name5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate
PubChem CID161063741
Molecular FormulaC21H29BrI2N2O5V
Molecular Weight774.13 g/mol
Exact Mass772.88
IUPAC Name5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate
SMILESC.C=C(C)OC(C)=O.COc1ccc(Br)cn1.COc1ccc(CC(C)=O)cn1.I[V]I
InChIInChI=1S/C9H11NO2.C6H6BrNO.C5H8O2.CH4.2HI.V/c1-7(11)5-8-3-4-9(12-2)10-6-8;1-9-6-3-2-5(7)4-8-6;1-4(2)7-5(3)6;;;;/h3-4,6H,5H2,1-2H3;2-4H,1H3;1H2,2-3H3;1H4;2*1H;/q;;;;;;+2/p-2
InChIKeyUDSVOUBTRHCEIZ-UHFFFAOYSA-L
XLogP6.56
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.13
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate?
The IUPAC name of 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate (CID 161063741) is 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate.
What is the SMILES notation for 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate?
The canonical SMILES for 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate is C.C=C(C)OC(C)=O.COc1ccc(Br)cn1.COc1ccc(CC(C)=O)cn1.I[V]I.
What is the InChIKey of 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate?
The InChIKey is UDSVOUBTRHCEIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H11NO2.C6H6BrNO.C5H8O2.CH4.2HI.V/c1-7(11)5-8-3-4-9(12-2)10-6-8;1-9-6-3-2-5(7)4-8-6;1-4(2)7-5(3)6;;;;/h3-4,6H,5H2,1-2H3;2-4H,1H3;1H2,2-3H3;1H4;2*1H;/q;;;;;;+2/p-2.
What are the key properties of 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate?
5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate has a molecular weight of 774.13 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxypyridine;diiodovanadium;methane;1-(6-methoxy-3-pyridinyl)propan-2-one;prop-1-en-2-yl acetate is sourced from PubChem (CID 161063741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).