4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile

C19H14ClN3O2 — CID 18440063

IUPAC4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1cc(Cc2ccc(=O)[nH]n2)ccc1Cl
InChIInChI=1S/C19H14ClN3O2/c1-12-8-14(11-21)3-6-17(12)25-18-10-13(2-5-16(18)20)9-15-4-7-19(24)23-22-15/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyLJRAJZKJRARMRR-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.99
Rot. Bonds4

About 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile

4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile (PubChem CID 18440063) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile
PubChem CID18440063
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Name4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1cc(Cc2ccc(=O)[nH]n2)ccc1Cl
InChIInChI=1S/C19H14ClN3O2/c1-12-8-14(11-21)3-6-17(12)25-18-10-13(2-5-16(18)20)9-15-4-7-19(24)23-22-15/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyLJRAJZKJRARMRR-UHFFFAOYSA-N
XLogP3.99
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-chloro-3-(2,4-dichlorophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440207
6-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]pyridine-2-carbonitrile
CID 18440104
3-[(3-butoxy-4-chlorophenyl)methyl]-1H-pyridazin-6-one
CID 18440182
3-[[4-chloro-3-(2-nitrophenoxy)phenyl]methyl]-1H-pyridazin-6-one
CID 18440217
3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18439986
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
6-[2-chloro-5-[(4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-4-methylpyridine-2-carbonitrile
CID 18440102
4-(2-chlorophenoxy)-3-methylbenzonitrile
CID 54934374
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 142944613
3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659190

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile?
The IUPAC name of 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile (CID 18440063) is 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Oc1cc(Cc2ccc(=O)[nH]n2)ccc1Cl.
What is the InChIKey of 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile?
The InChIKey is LJRAJZKJRARMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2/c1-12-8-14(11-21)3-6-17(12)25-18-10-13(2-5-16(18)20)9-15-4-7-19(24)23-22-15/h2-8,10H,9H2,1H3,(H,23,24).
What are the key properties of 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile?
4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile has a molecular weight of 351.79 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile is sourced from PubChem (CID 18440063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).