2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione

C13H21N3O2 — CID 50971964

IUPAC2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione
SMILESC=C(C)CCC(C)NCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H21N3O2/c1-10(2)4-5-11(3)14-8-9-16-13(18)7-6-12(17)15-16/h6-7,11,14H,1,4-5,8-9H2,2-3H3,(H,15,17)
InChIKeyAUCJNPQQNUASRQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.87
Rot. Bonds7

About 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione

2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione (PubChem CID 50971964) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione
PubChem CID50971964
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione
SMILESC=C(C)CCC(C)NCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H21N3O2/c1-10(2)4-5-11(3)14-8-9-16-13(18)7-6-12(17)15-16/h6-7,11,14H,1,4-5,8-9H2,2-3H3,(H,15,17)
InChIKeyAUCJNPQQNUASRQ-UHFFFAOYSA-N
XLogP0.87
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione (CID 50971964) is 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione is C=C(C)CCC(C)NCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione?
The InChIKey is AUCJNPQQNUASRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)4-5-11(3)14-8-9-16-13(18)7-6-12(17)15-16/h6-7,11,14H,1,4-5,8-9H2,2-3H3,(H,15,17).
What are the key properties of 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione?
2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione has a molecular weight of 251.33 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 50971964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).