4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one

C20H21N5O4 — CID 3530220

IUPAC4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C20H21N5O4/c26-20-16-4-2-1-3-15(16)19(22-23-20)14-5-6-17(18(13-14)25(27)28)21-7-8-24-9-11-29-12-10-24/h1-6,13,21H,7-12H2,(H,23,26)
InChIKeyKQSJFPAGAZESIL-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.24
Rot. Bonds6

About 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one

4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one (PubChem CID 3530220) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
PubChem CID3530220
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C20H21N5O4/c26-20-16-4-2-1-3-15(16)19(22-23-20)14-5-6-17(18(13-14)25(27)28)21-7-8-24-9-11-29-12-10-24/h1-6,13,21H,7-12H2,(H,23,26)
InChIKeyKQSJFPAGAZESIL-UHFFFAOYSA-N
XLogP2.24
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one (CID 3530220) is 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
The InChIKey is KQSJFPAGAZESIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-20-16-4-2-1-3-15(16)19(22-23-20)14-5-6-17(18(13-14)25(27)28)21-7-8-24-9-11-29-12-10-24/h1-6,13,21H,7-12H2,(H,23,26).
What are the key properties of 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one has a molecular weight of 395.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 3530220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).