2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile

C14H13N3O3 — CID 43289205

IUPAC2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C14H13N3O3/c15-10-11-4-1-2-5-12(11)20-9-3-8-17-14(19)7-6-13(18)16-17/h1-2,4-7H,3,8-9H2,(H,16,18)
InChIKeyFNNSNWHFVXKSNG-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.88
Rot. Bonds5

About 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile

2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile (PubChem CID 43289205) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile
PubChem CID43289205
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C14H13N3O3/c15-10-11-4-1-2-5-12(11)20-9-3-8-17-14(19)7-6-13(18)16-17/h1-2,4-7H,3,8-9H2,(H,16,18)
InChIKeyFNNSNWHFVXKSNG-UHFFFAOYSA-N
XLogP0.88
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-oxo-1-pyridinyl)propoxy]benzonitrile
CID 43289161
2-[2-(5-fluoro-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 99831528
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
CID 934406
2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile
CID 43289266
2-(5-chloropentoxy)benzonitrile
CID 43348424
2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile
CID 66074556
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2992837
2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63800667
2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile
CID 104511822
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile (CID 43289205) is 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile is N#Cc1ccccc1OCCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile?
The InChIKey is FNNSNWHFVXKSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-10-11-4-1-2-5-12(11)20-9-3-8-17-14(19)7-6-13(18)16-17/h1-2,4-7H,3,8-9H2,(H,16,18).
What are the key properties of 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile?
2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,6-dioxo-1H-pyridazin-2-yl)propoxy]benzonitrile is sourced from PubChem (CID 43289205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).