2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one

C11H16N4O2 — CID 62849429

IUPAC2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCCNCC1
InChIInChI=1S/C11H16N4O2/c16-10-3-1-5-13-15(10)9-11(17)14-7-2-4-12-6-8-14/h1,3,5,12H,2,4,6-9H2
InChIKeyCEGDCTIVYCZYMT-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.93
Rot. Bonds2

About 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one

2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one (PubChem CID 62849429) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one
PubChem CID62849429
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCCNCC1
InChIInChI=1S/C11H16N4O2/c16-10-3-1-5-13-15(10)9-11(17)14-7-2-4-12-6-8-14/h1,3,5,12H,2,4,6-9H2
InChIKeyCEGDCTIVYCZYMT-UHFFFAOYSA-N
XLogP-0.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one (CID 62849429) is 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one is O=C(Cn1ncccc1=O)N1CCCNCC1.
What is the InChIKey of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one?
The InChIKey is CEGDCTIVYCZYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c16-10-3-1-5-13-15(10)9-11(17)14-7-2-4-12-6-8-14/h1,3,5,12H,2,4,6-9H2.
What are the key properties of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one?
2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one has a molecular weight of 236.27 g/mol, XLogP of -0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 62849429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).