6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile

C17H11ClN4O2 — CID 18440104

IUPAC6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2Cl)n1
InChIInChI=1S/C17H11ClN4O2/c18-14-6-4-11(8-12-5-7-16(23)22-21-12)9-15(14)24-17-3-1-2-13(10-19)20-17/h1-7,9H,8H2,(H,22,23)
InChIKeyVCWIOCLHSWDWNZ-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.07
Rot. Bonds4

About 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile

6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile (PubChem CID 18440104) has the molecular formula C17H11ClN4O2 and a molecular weight of 338.75 g/mol. Its IUPAC name is 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile
PubChem CID18440104
Molecular FormulaC17H11ClN4O2
Molecular Weight338.75 g/mol
Exact Mass338.06
IUPAC Name6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2Cl)n1
InChIInChI=1S/C17H11ClN4O2/c18-14-6-4-11(8-12-5-7-16(23)22-21-12)9-15(14)24-17-3-1-2-13(10-19)20-17/h1-7,9H,8H2,(H,22,23)
InChIKeyVCWIOCLHSWDWNZ-UHFFFAOYSA-N
XLogP3.07
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile
CID 18440063
3-[[4-chloro-3-(2,4-dichlorophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440207
6-(5-bromo-2-chlorophenoxy)pyridine-2-carbonitrile
CID 64587971
3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one
CID 18440182
6-[2-chloro-5-[(4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-4-methylpyridine-2-carbonitrile
CID 18440102
3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440217
3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one
CID 18440206
3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18439986
3-bromo-4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzamide
CID 18440040
3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile
CID 18440014
2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile
CID 58820023
methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate
CID 18440055

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile?
The IUPAC name of 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile (CID 18440104) is 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile?
The canonical SMILES for 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile is N#Cc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)ccc2Cl)n1.
What is the InChIKey of 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile?
The InChIKey is VCWIOCLHSWDWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O2/c18-14-6-4-11(8-12-5-7-16(23)22-21-12)9-15(14)24-17-3-1-2-13(10-19)20-17/h1-7,9H,8H2,(H,22,23).
What are the key properties of 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile?
6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile has a molecular weight of 338.75 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 18440104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).