3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate

C17H15Br2N3O5 — CID 158631727

IUPAC3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1OC.COc1ncc(Br)cc1C(=O)CC#N
InChIInChI=1S/C9H7BrN2O2.C8H8BrNO3/c1-14-9-7(8(13)2-3-11)4-6(10)5-12-9;1-12-7-6(8(11)13-2)3-5(9)4-10-7/h4-5H,2H2,1H3;3-4H,1-2H3
InChIKeyHZGXLIOBUULOHX-UHFFFAOYSA-N
MW501.13 g/mol
LogP3.59
Rot. Bonds5

About 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate

3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate (PubChem CID 158631727) has the molecular formula C17H15Br2N3O5 and a molecular weight of 501.13 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate
PubChem CID158631727
Molecular FormulaC17H15Br2N3O5
Molecular Weight501.13 g/mol
Exact Mass498.94
IUPAC Name3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1OC.COc1ncc(Br)cc1C(=O)CC#N
InChIInChI=1S/C9H7BrN2O2.C8H8BrNO3/c1-14-9-7(8(13)2-3-11)4-6(10)5-12-9;1-12-7-6(8(11)13-2)3-5(9)4-10-7/h4-5H,2H2,1H3;3-4H,1-2H3
InChIKeyHZGXLIOBUULOHX-UHFFFAOYSA-N
XLogP3.59
TPSA111.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.13
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate with MolForge

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Related Compounds

5-bromo-2-methoxy-N-methylpyridine-3-carboxamide
CID 25114918
5-bromo-2-methoxypyridine-3-carboxamide
CID 70281718
dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
methyl 2-methoxy-5-methylpyridine-3-carboxylate
CID 22678367
methyl 5-bromo-2-iodopyridine-3-carboxylate
CID 133062005
methyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
CID 130830671
methyl 5-bromo-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
CID 122687032
methyl 5-bromo-2-propan-2-ylpyridine-3-carboxylate
CID 131443087
methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate
CID 170994093
methyl 5-[(2-cyano-2-methylpropanoyl)amino]-2-methoxypyridine-3-carboxylate
CID 100784803
methyl 2-methoxy-5-(morpholin-4-ylmethyl)pyridine-3-carboxylate
CID 67106461
methyl 4,7-dibromo-1,5-naphthyridine-3-carboxylate
CID 102941566

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate?
The IUPAC name of 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate (CID 158631727) is 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate?
The canonical SMILES for 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1OC.COc1ncc(Br)cc1C(=O)CC#N.
What is the InChIKey of 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate?
The InChIKey is HZGXLIOBUULOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2.C8H8BrNO3/c1-14-9-7(8(13)2-3-11)4-6(10)5-12-9;1-12-7-6(8(11)13-2)3-5(9)4-10-7/h4-5H,2H2,1H3;3-4H,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate?
3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate has a molecular weight of 501.13 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 158631727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).