6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione

C12H16N4O2 — CID 23116537

IUPAC6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione
SMILESCC(CCN)Nc1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C12H16N4O2/c1-7(4-5-13)14-8-2-3-9-10(6-8)12(18)16-15-11(9)17/h2-3,6-7,14H,4-5,13H2,1H3,(H,15,17)(H,16,18)
InChIKeyPPKNIJDNMPPBJC-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.37
Rot. Bonds4

About 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione

6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione (PubChem CID 23116537) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione
PubChem CID23116537
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione
SMILESCC(CCN)Nc1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C12H16N4O2/c1-7(4-5-13)14-8-2-3-9-10(6-8)12(18)16-15-11(9)17/h2-3,6-7,14H,4-5,13H2,1H3,(H,15,17)(H,16,18)
InChIKeyPPKNIJDNMPPBJC-UHFFFAOYSA-N
XLogP0.37
TPSA103.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione (CID 23116537) is 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione is CC(CCN)Nc1ccc2c(=O)[nH][nH]c(=O)c2c1.
What is the InChIKey of 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is PPKNIJDNMPPBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(4-5-13)14-8-2-3-9-10(6-8)12(18)16-15-11(9)17/h2-3,6-7,14H,4-5,13H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione?
6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 248.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 23116537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).