5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione

C14H19N3O2 — CID 43201114

IUPAC5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione
SMILESCCC(C)C(C)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C14H19N3O2/c1-4-8(2)9(3)15-11-7-5-6-10-12(11)14(19)17-16-13(10)18/h5-9,15H,4H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyJQDGURSUIBMVLO-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.06
Rot. Bonds4

About 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione

5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione (PubChem CID 43201114) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione
PubChem CID43201114
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione
SMILESCCC(C)C(C)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C14H19N3O2/c1-4-8(2)9(3)15-11-7-5-6-10-12(11)14(19)17-16-13(10)18/h5-9,15H,4H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyJQDGURSUIBMVLO-UHFFFAOYSA-N
XLogP2.06
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione (CID 43201114) is 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione is CCC(C)C(C)Nc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is JQDGURSUIBMVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-8(2)9(3)15-11-7-5-6-10-12(11)14(19)17-16-13(10)18/h5-9,15H,4H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione?
5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 261.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 43201114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).