3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one

C16H18ClN3O2 — CID 153374480

IUPAC3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(=O)[nH]nc1Oc1c(Cl)cc(N)c2c1CCC2
InChIInChI=1S/C16H18ClN3O2/c1-8(2)11-6-14(21)19-20-16(11)22-15-10-5-3-4-9(10)13(18)7-12(15)17/h6-8H,3-5,18H2,1-2H3,(H,19,21)
InChIKeyMUGJPKKOWVIREI-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.41
Rot. Bonds3

About 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one

3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one (PubChem CID 153374480) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one
PubChem CID153374480
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(=O)[nH]nc1Oc1c(Cl)cc(N)c2c1CCC2
InChIInChI=1S/C16H18ClN3O2/c1-8(2)11-6-14(21)19-20-16(11)22-15-10-5-3-4-9(10)13(18)7-12(15)17/h6-8H,3-5,18H2,1-2H3,(H,19,21)
InChIKeyMUGJPKKOWVIREI-UHFFFAOYSA-N
XLogP3.41
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one?
The IUPAC name of 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one (CID 153374480) is 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one is CC(C)c1cc(=O)[nH]nc1Oc1c(Cl)cc(N)c2c1CCC2.
What is the InChIKey of 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one?
The InChIKey is MUGJPKKOWVIREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-8(2)11-6-14(21)19-20-16(11)22-15-10-5-3-4-9(10)13(18)7-12(15)17/h6-8H,3-5,18H2,1-2H3,(H,19,21).
What are the key properties of 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one?
3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one has a molecular weight of 319.79 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 153374480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).