4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one

C20H20N4O3 — CID 11631966

IUPAC4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C20H20N4O3/c25-20-16-8-4-3-7-15(16)19(21-22-20)14-9-10-17(18(13-14)24(26)27)23-11-5-1-2-6-12-23/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,22,25)
InChIKeyWULZNJAIOUHOGN-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.88
Rot. Bonds3

About 4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one

4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one (PubChem CID 11631966) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one
PubChem CID11631966
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C20H20N4O3/c25-20-16-8-4-3-7-15(16)19(21-22-20)14-9-10-17(18(13-14)24(26)27)23-11-5-1-2-6-12-23/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,22,25)
InChIKeyWULZNJAIOUHOGN-UHFFFAOYSA-N
XLogP3.88
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one (CID 11631966) is 4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of 4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one?
The InChIKey is WULZNJAIOUHOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-20-16-8-4-3-7-15(16)19(21-22-20)14-9-10-17(18(13-14)24(26)27)23-11-5-1-2-6-12-23/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,22,25).
What are the key properties of 4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one?
4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one has a molecular weight of 364.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 11631966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).