3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one

C12H17N3O — CID 155148873

IUPAC3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESNCCC1=CCCC(C2=NNC(=O)CC2)=C1
InChIInChI=1S/C12H17N3O/c13-7-6-9-2-1-3-10(8-9)11-4-5-12(16)15-14-11/h2,8H,1,3-7,13H2,(H,15,16)
InChIKeySHFQOICQWKUQQC-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.25
Rot. Bonds3

About 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 155148873) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID155148873
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESNCCC1=CCCC(C2=NNC(=O)CC2)=C1
InChIInChI=1S/C12H17N3O/c13-7-6-9-2-1-3-10(8-9)11-4-5-12(16)15-14-11/h2,8H,1,3-7,13H2,(H,15,16)
InChIKeySHFQOICQWKUQQC-UHFFFAOYSA-N
XLogP1.25
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 155148873) is 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one is NCCC1=CCCC(C2=NNC(=O)CC2)=C1.
What is the InChIKey of 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is SHFQOICQWKUQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-7-6-9-2-1-3-10(8-9)11-4-5-12(16)15-14-11/h2,8H,1,3-7,13H2,(H,15,16).
What are the key properties of 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 219.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 155148873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).