1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile

C13H7BrN4O — CID 593406

IUPAC1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile
SMILESCc1c(C#N)nn(-c2ccc(Br)cc2)c(=O)c1C#N
InChIInChI=1S/C13H7BrN4O/c1-8-11(6-15)13(19)18(17-12(8)7-16)10-4-2-9(14)3-5-10/h2-5H,1H3
InChIKeyFWTXXTYEMUTUSD-UHFFFAOYSA-N
MW315.13 g/mol
LogP2.05
Rot. Bonds1

About 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile

1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile (PubChem CID 593406) has the molecular formula C13H7BrN4O and a molecular weight of 315.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile
PubChem CID593406
Molecular FormulaC13H7BrN4O
Molecular Weight315.13 g/mol
Exact Mass313.98
IUPAC Name1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile
SMILESCc1c(C#N)nn(-c2ccc(Br)cc2)c(=O)c1C#N
InChIInChI=1S/C13H7BrN4O/c1-8-11(6-15)13(19)18(17-12(8)7-16)10-4-2-9(14)3-5-10/h2-5H,1H3
InChIKeyFWTXXTYEMUTUSD-UHFFFAOYSA-N
XLogP2.05
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_F(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile?
The IUPAC name of 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile (CID 593406) is 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile is Cc1c(C#N)nn(-c2ccc(Br)cc2)c(=O)c1C#N.
What is the InChIKey of 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile?
The InChIKey is FWTXXTYEMUTUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN4O/c1-8-11(6-15)13(19)18(17-12(8)7-16)10-4-2-9(14)3-5-10/h2-5H,1H3.
What are the key properties of 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile?
1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile has a molecular weight of 315.13 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile is sourced from PubChem (CID 593406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).