4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one

C23H25N3O3 — CID 143806196

IUPAC4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(C3CCCCCCCC3)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C23H25N3O3/c27-23-20-12-8-7-11-19(20)22(24-25-23)17-13-14-18(21(15-17)26(28)29)16-9-5-3-1-2-4-6-10-16/h7-8,11-16H,1-6,9-10H2,(H,25,27)
InChIKeyYMPZAGRDLSKDLO-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.72
Rot. Bonds3

About 4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one

4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one (PubChem CID 143806196) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one
PubChem CID143806196
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(C3CCCCCCCC3)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C23H25N3O3/c27-23-20-12-8-7-11-19(20)22(24-25-23)17-13-14-18(21(15-17)26(28)29)16-9-5-3-1-2-4-6-10-16/h7-8,11-16H,1-6,9-10H2,(H,25,27)
InChIKeyYMPZAGRDLSKDLO-UHFFFAOYSA-N
XLogP5.72
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one (CID 143806196) is 4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(C3CCCCCCCC3)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of 4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one?
The InChIKey is YMPZAGRDLSKDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c27-23-20-12-8-7-11-19(20)22(24-25-23)17-13-14-18(21(15-17)26(28)29)16-9-5-3-1-2-4-6-10-16/h7-8,11-16H,1-6,9-10H2,(H,25,27).
What are the key properties of 4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one?
4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one has a molecular weight of 391.47 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 143806196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).