3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile

C18H12BrN3O2 — CID 18439986

IUPAC3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2Br)c1
InChIInChI=1S/C18H12BrN3O2/c19-16-6-4-12(8-14-5-7-18(23)22-21-14)10-17(16)24-15-3-1-2-13(9-15)11-20/h1-7,9-10H,8H2,(H,22,23)
InChIKeyUQGGKLUWNDFZRR-UHFFFAOYSA-N
MW382.22 g/mol
LogP3.79
Rot. Bonds4

About 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile

3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile (PubChem CID 18439986) has the molecular formula C18H12BrN3O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
PubChem CID18439986
Molecular FormulaC18H12BrN3O2
Molecular Weight382.22 g/mol
Exact Mass381.01
IUPAC Name3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2Br)c1
InChIInChI=1S/C18H12BrN3O2/c19-16-6-4-12(8-14-5-7-18(23)22-21-14)10-17(16)24-15-3-1-2-13(9-15)11-20/h1-7,9-10H,8H2,(H,22,23)
InChIKeyUQGGKLUWNDFZRR-UHFFFAOYSA-N
XLogP3.79
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile
CID 18440014
methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate
CID 18440055
6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile
CID 18440104
3-[(3-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 11769880
3-[2-methyl-5-[(5-methyl-1,6-dihydropyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 142944669
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
3-bromo-4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzamide
CID 18440040
3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one
CID 18440206
3-[[4-chloro-3-(2,4-dichlorophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440207
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004
3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 58820126
3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440217

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
The IUPAC name of 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile (CID 18439986) is 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile is N#Cc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2Br)c1.
What is the InChIKey of 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
The InChIKey is UQGGKLUWNDFZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2/c19-16-6-4-12(8-14-5-7-18(23)22-21-14)10-17(16)24-15-3-1-2-13(9-15)11-20/h1-7,9-10H,8H2,(H,22,23).
What are the key properties of 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile has a molecular weight of 382.22 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile is sourced from PubChem (CID 18439986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).