5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile

C12H10BrF3N2O2 — CID 118690545

IUPAC5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile
SMILESCOc1c(Br)cn(C(C2CC2)C(F)(F)F)c(=O)c1C#N
InChIInChI=1S/C12H10BrF3N2O2/c1-20-9-7(4-17)11(19)18(5-8(9)13)10(6-2-3-6)12(14,15)16/h5-6,10H,2-3H2,1H3
InChIKeyDWBFTBFTUPBPNF-UHFFFAOYSA-N
MW351.12 g/mol
LogP3.00
Rot. Bonds3

About 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile

5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile (PubChem CID 118690545) has the molecular formula C12H10BrF3N2O2 and a molecular weight of 351.12 g/mol. Its IUPAC name is 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile
PubChem CID118690545
Molecular FormulaC12H10BrF3N2O2
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC Name5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile
SMILESCOc1c(Br)cn(C(C2CC2)C(F)(F)F)c(=O)c1C#N
InChIInChI=1S/C12H10BrF3N2O2/c1-20-9-7(4-17)11(19)18(5-8(9)13)10(6-2-3-6)12(14,15)16/h5-6,10H,2-3H2,1H3
InChIKeyDWBFTBFTUPBPNF-UHFFFAOYSA-N
XLogP3.00
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile (CID 118690545) is 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile is COc1c(Br)cn(C(C2CC2)C(F)(F)F)c(=O)c1C#N.
What is the InChIKey of 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile?
The InChIKey is DWBFTBFTUPBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2/c1-20-9-7(4-17)11(19)18(5-8(9)13)10(6-2-3-6)12(14,15)16/h5-6,10H,2-3H2,1H3.
What are the key properties of 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile?
5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile has a molecular weight of 351.12 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 118690545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).