2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione

C13H21N3O2 — CID 43329385

IUPAC2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione
SMILESCCC1CCC(CN)C(n2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C13H21N3O2/c1-2-9-3-4-10(8-14)11(7-9)16-13(18)6-5-12(17)15-16/h5-6,9-11H,2-4,7-8,14H2,1H3,(H,15,17)
InChIKeyVPBJABKPRFKJID-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.86
Rot. Bonds3

About 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione

2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione (PubChem CID 43329385) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione
PubChem CID43329385
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione
SMILESCCC1CCC(CN)C(n2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C13H21N3O2/c1-2-9-3-4-10(8-14)11(7-9)16-13(18)6-5-12(17)15-16/h5-6,9-11H,2-4,7-8,14H2,1H3,(H,15,17)
InChIKeyVPBJABKPRFKJID-UHFFFAOYSA-N
XLogP0.86
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(aminomethyl)-5-propylcyclohexyl]-1H-pyridazine-3,6-dione
CID 43428549
2-[2-(aminomethyl)-5-methylcyclohexyl]-1H-pyridazine-3,6-dione
CID 43428550
2-[2-(aminomethyl)cycloheptyl]-1H-pyridazine-3,6-dione
CID 43428551
2-[2-(aminomethyl)cyclohexyl]-1H-pyridazine-3,6-dione
CID 43428552
2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione
CID 43428553
2-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1H-pyridazine-3,6-dione
CID 43428554
N-(2,3-dimethylcyclohexyl)-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 53513193
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-methylcyclohexyl)acetamide
CID 71896162
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 95150405
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 95150407
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 97092033
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(1S,3S)-3-methylcyclohexyl]acetamide
CID 97092034

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione (CID 43329385) is 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione is CCC1CCC(CN)C(n2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione?
The InChIKey is VPBJABKPRFKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-9-3-4-10(8-14)11(7-9)16-13(18)6-5-12(17)15-16/h5-6,9-11H,2-4,7-8,14H2,1H3,(H,15,17).
What are the key properties of 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione?
2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione has a molecular weight of 251.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 43329385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).