4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one

C14H5Cl2F2N3O4 — CID 169146559

IUPAC4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c2c(F)ccc(F)c12
InChIInChI=1S/C14H5Cl2F2N3O4/c15-6-3-5(21(23)24)4-7(16)12(6)25-14-11-9(18)2-1-8(17)10(11)13(22)19-20-14/h1-4H,(H,19,22)
InChIKeyXDDJWBKABCSICJ-UHFFFAOYSA-N
MW388.11 g/mol
LogP4.21
Rot. Bonds3

About 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one

4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one (PubChem CID 169146559) has the molecular formula C14H5Cl2F2N3O4 and a molecular weight of 388.11 g/mol. Its IUPAC name is 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one
PubChem CID169146559
Molecular FormulaC14H5Cl2F2N3O4
Molecular Weight388.11 g/mol
Exact Mass386.96
IUPAC Name4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c2c(F)ccc(F)c12
InChIInChI=1S/C14H5Cl2F2N3O4/c15-6-3-5(21(23)24)4-7(16)12(6)25-14-11-9(18)2-1-8(17)10(11)13(22)19-20-14/h1-4H,(H,19,22)
InChIKeyXDDJWBKABCSICJ-UHFFFAOYSA-N
XLogP4.21
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 54.21
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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Related Compounds

5-chloro-2-(2,6-dichloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733335
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
2,3,5-trichloro-6-(2,6-dichloro-4-nitrophenoxy)pyridine
CID 102749646
5-bromo-3-chloro-2-(2,6-dichloro-4-nitrophenoxy)pyridine
CID 103583685
4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
CID 62098122
5-(2,6-dichloro-4-nitrophenoxy)-4-fluorospiro[1H-indole-3,1'-cyclobutane]-2-one
CID 163293831
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
6-(2,6-dichloro-4-nitrophenoxy)pyrimidine-2,4-diamine
CID 80873263
3,4-dichloro-6-nitro-2H-indazole
CID 24728286
2-chloro-4-(2,6-dichloro-4-nitrophenoxy)-5-methylpyridine
CID 83269017

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one?
The IUPAC name of 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one (CID 169146559) is 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one?
The canonical SMILES for 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one is O=c1[nH]nc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c2c(F)ccc(F)c12.
What is the InChIKey of 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one?
The InChIKey is XDDJWBKABCSICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl2F2N3O4/c15-6-3-5(21(23)24)4-7(16)12(6)25-14-11-9(18)2-1-8(17)10(11)13(22)19-20-14/h1-4H,(H,19,22).
What are the key properties of 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one?
4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one has a molecular weight of 388.11 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-4-nitrophenoxy)-5,8-difluoro-2H-phthalazin-1-one is sourced from PubChem (CID 169146559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).