[(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium

C12H11BrN3O3+ — CID 7041777

IUPAC[(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@H](C#N)C(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C12H10BrN3O3/c1-7(15)10(3-14)11(17)6-19-12(18)8-2-9(13)5-16-4-8/h2,4-5,10H,1,6,15H2/p+1/t10-/m0/s1
InChIKeyKCNHKKWBONABKX-JTQLQIEISA-O
MW325.14 g/mol
LogP0.47
Rot. Bonds5

About [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium

[(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium (PubChem CID 7041777) has the molecular formula C12H11BrN3O3+ and a molecular weight of 325.14 g/mol. Its IUPAC name is [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium.

Molecular Properties

Compound Name[(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium
PubChem CID7041777
Molecular FormulaC12H11BrN3O3+
Molecular Weight325.14 g/mol
Exact Mass324.00
IUPAC Name[(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@H](C#N)C(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C12H10BrN3O3/c1-7(15)10(3-14)11(17)6-19-12(18)8-2-9(13)5-16-4-8/h2,4-5,10H,1,6,15H2/p+1/t10-/m0/s1
InChIKeyKCNHKKWBONABKX-JTQLQIEISA-O
XLogP0.47
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium?
The IUPAC name of [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium (CID 7041777) is [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium.
What is the SMILES notation for [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium?
The canonical SMILES for [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium is C=C([NH3+])[C@H](C#N)C(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium?
The InChIKey is KCNHKKWBONABKX-JTQLQIEISA-O. The full InChI is InChI=1S/C12H10BrN3O3/c1-7(15)10(3-14)11(17)6-19-12(18)8-2-9(13)5-16-4-8/h2,4-5,10H,1,6,15H2/p+1/t10-/m0/s1.
What are the key properties of [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium?
[(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium has a molecular weight of 325.14 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(5-bromopyridine-3-carbonyl)oxy-3-cyano-4-oxopent-1-en-2-yl]azanium is sourced from PubChem (CID 7041777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).