2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile

C13H11N3O2 — CID 44604082

IUPAC2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile
SMILESCOc1cnn(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C13H11N3O2/c1-18-12-8-15-16(13(17)11(12)7-14)9-10-5-3-2-4-6-10/h2-6,8H,9H2,1H3
InChIKeyLELAHIMMXNUMPI-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.17
Rot. Bonds3

About 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile

2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile (PubChem CID 44604082) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile
PubChem CID44604082
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile
SMILESCOc1cnn(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C13H11N3O2/c1-18-12-8-15-16(13(17)11(12)7-14)9-10-5-3-2-4-6-10/h2-6,8H,9H2,1H3
InChIKeyLELAHIMMXNUMPI-UHFFFAOYSA-N
XLogP1.17
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one
CID 851026
2-benzyl-4-[(2-benzyl-5-methoxy-3-oxopyridazin-4-yl)-hydroxy-phenylmethyl]-5-methoxypyridazin-3-one
CID 44605368
2-benzyl-4-(3-chlorophenyl)-5-methoxypyridazin-3-one
CID 56927430
2-benzyl-5-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)oxy-4-chloropyridazin-3-one
CID 11465223
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793163
4-chloro-5-methoxy-2-(phenylmethoxymethyl)pyridazin-3-one
CID 90288515
1-benzyl-5,6-dimethoxyindazole
CID 83414174
4,5-diamino-2-benzylpyridazin-3-one
CID 820673
2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one
CID 11485115
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 9368562
2-benzyl-5-chloro-4-methylsulfanylpyridazin-3-one
CID 53475520

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile (CID 44604082) is 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile is COc1cnn(Cc2ccccc2)c(=O)c1C#N.
What is the InChIKey of 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile?
The InChIKey is LELAHIMMXNUMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-12-8-15-16(13(17)11(12)7-14)9-10-5-3-2-4-6-10/h2-6,8H,9H2,1H3.
What are the key properties of 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile?
2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 44604082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).