3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile

C14H12Br2N4O — CID 32782896

IUPAC3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C14H12Br2N4O/c1-19(8-11-4-2-3-10(5-11)6-17)9-20-14(21)13(16)12(15)7-18-20/h2-5,7H,8-9H2,1H3
InChIKeyQAXQSLVEBPNHIO-UHFFFAOYSA-N
MW412.09 g/mol
LogP2.73
Rot. Bonds4

About 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile

3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile (PubChem CID 32782896) has the molecular formula C14H12Br2N4O and a molecular weight of 412.09 g/mol. Its IUPAC name is 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile
PubChem CID32782896
Molecular FormulaC14H12Br2N4O
Molecular Weight412.09 g/mol
Exact Mass409.94
IUPAC Name3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C14H12Br2N4O/c1-19(8-11-4-2-3-10(5-11)6-17)9-20-14(21)13(16)12(15)7-18-20/h2-5,7H,8-9H2,1H3
InChIKeyQAXQSLVEBPNHIO-UHFFFAOYSA-N
XLogP2.73
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.09
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
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CID 19458560
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
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CID 60949916

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile (CID 32782896) is 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)Cn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is QAXQSLVEBPNHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N4O/c1-19(8-11-4-2-3-10(5-11)6-17)9-20-14(21)13(16)12(15)7-18-20/h2-5,7H,8-9H2,1H3.
What are the key properties of 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile?
3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 412.09 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,5-dibromo-6-oxopyridazin-1-yl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 32782896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).