2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione

C12H14ClN3O2 — CID 90682383

IUPAC2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione
SMILESCn1c(=O)c2c(Cl)cccc2c(=O)n1CCCN
InChIInChI=1S/C12H14ClN3O2/c1-15-12(18)10-8(4-2-5-9(10)13)11(17)16(15)7-3-6-14/h2,4-5H,3,6-7,14H2,1H3
InChIKeyGMOZNWBMHYCKQN-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.70
Rot. Bonds3

About 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione

2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione (PubChem CID 90682383) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione.

Molecular Properties

Compound Name2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione
PubChem CID90682383
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione
SMILESCn1c(=O)c2c(Cl)cccc2c(=O)n1CCCN
InChIInChI=1S/C12H14ClN3O2/c1-15-12(18)10-8(4-2-5-9(10)13)11(17)16(15)7-3-6-14/h2,4-5H,3,6-7,14H2,1H3
InChIKeyGMOZNWBMHYCKQN-UHFFFAOYSA-N
XLogP0.70
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione?
The IUPAC name of 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione (CID 90682383) is 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione.
What is the SMILES notation for 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione?
The canonical SMILES for 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione is Cn1c(=O)c2c(Cl)cccc2c(=O)n1CCCN.
What is the InChIKey of 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione?
The InChIKey is GMOZNWBMHYCKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-15-12(18)10-8(4-2-5-9(10)13)11(17)16(15)7-3-6-14/h2,4-5H,3,6-7,14H2,1H3.
What are the key properties of 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione?
2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione has a molecular weight of 267.72 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione is sourced from PubChem (CID 90682383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).