4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine

C14H10ClF2N3O — CID 87292307

IUPAC4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine
SMILESN[N+]1([O-])Cc2c(F)ccc(F)c2C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C14H10ClF2N3O/c15-9-3-1-8(2-4-9)14-13-10(7-20(18,21)19-14)11(16)5-6-12(13)17/h1-6H,7,18H2
InChIKeyCNCPTRHJBHQRKL-UHFFFAOYSA-N
MW309.70 g/mol
LogP3.07
Rot. Bonds1

About 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine

4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine (PubChem CID 87292307) has the molecular formula C14H10ClF2N3O and a molecular weight of 309.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine
PubChem CID87292307
Molecular FormulaC14H10ClF2N3O
Molecular Weight309.70 g/mol
Exact Mass309.05
IUPAC Name4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine
SMILESN[N+]1([O-])Cc2c(F)ccc(F)c2C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C14H10ClF2N3O/c15-9-3-1-8(2-4-9)14-13-10(7-20(18,21)19-14)11(16)5-6-12(13)17/h1-6H,7,18H2
InChIKeyCNCPTRHJBHQRKL-UHFFFAOYSA-N
XLogP3.07
TPSA61.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine (CID 87292307) is 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine is N[N+]1([O-])Cc2c(F)ccc(F)c2C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine?
The InChIKey is CNCPTRHJBHQRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N3O/c15-9-3-1-8(2-4-9)14-13-10(7-20(18,21)19-14)11(16)5-6-12(13)17/h1-6H,7,18H2.
What are the key properties of 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine?
4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine has a molecular weight of 309.70 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5,8-difluoro-2-oxido-1H-phthalazin-2-ium-2-amine is sourced from PubChem (CID 87292307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).