2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione

C16H27N3O2 — CID 43428553

IUPAC2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione
SMILESCCC(C)(C)C1CCC(CN)C(n2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C16H27N3O2/c1-4-16(2,3)12-6-5-11(10-17)13(9-12)19-15(21)8-7-14(20)18-19/h7-8,11-13H,4-6,9-10,17H2,1-3H3,(H,18,20)
InChIKeyRZWMUKKFQFOXDZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.89
Rot. Bonds4

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

2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione (PubChem CID 43428553) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione
PubChem CID43428553
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione
SMILESCCC(C)(C)C1CCC(CN)C(n2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C16H27N3O2/c1-4-16(2,3)12-6-5-11(10-17)13(9-12)19-15(21)8-7-14(20)18-19/h7-8,11-13H,4-6,9-10,17H2,1-3H3,(H,18,20)
InChIKeyRZWMUKKFQFOXDZ-UHFFFAOYSA-N
XLogP1.89
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione (CID 43428553) is 2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione is CCC(C)(C)C1CCC(CN)C(n2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of 2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione?
The InChIKey is RZWMUKKFQFOXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-16(2,3)12-6-5-11(10-17)13(9-12)19-15(21)8-7-14(20)18-19/h7-8,11-13H,4-6,9-10,17H2,1-3H3,(H,18,20).
What are the key properties of 2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione?
2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione has a molecular weight of 293.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 43428553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).