3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile

C12H9BrN4 — CID 80510383

IUPAC3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCc1ccccc1Br
InChIInChI=1S/C12H9BrN4/c13-11-4-2-1-3-10(11)8-15-12-9(7-14)5-6-16-17-12/h1-6H,8H2,(H,15,17)
InChIKeyOPYZWNGPNLNLQU-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.72
Rot. Bonds3

About 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile

3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile (PubChem CID 80510383) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile
PubChem CID80510383
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCc1ccccc1Br
InChIInChI=1S/C12H9BrN4/c13-11-4-2-1-3-10(11)8-15-12-9(7-14)5-6-16-17-12/h1-6H,8H2,(H,15,17)
InChIKeyOPYZWNGPNLNLQU-UHFFFAOYSA-N
XLogP2.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile (CID 80510383) is 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile is N#Cc1ccnnc1NCc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile?
The InChIKey is OPYZWNGPNLNLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4/c13-11-4-2-1-3-10(11)8-15-12-9(7-14)5-6-16-17-12/h1-6H,8H2,(H,15,17).
What are the key properties of 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile?
3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile has a molecular weight of 289.14 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 80510383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).