6-chloro-7-(4-propylanilino)phthalazine-5,8-dione

C17H14ClN3O2 — CID 142671430

IUPAC6-chloro-7-(4-propylanilino)phthalazine-5,8-dione
SMILESCCCc1ccc(NC2=C(Cl)C(=O)c3cnncc3C2=O)cc1
InChIInChI=1S/C17H14ClN3O2/c1-2-3-10-4-6-11(7-5-10)21-15-14(18)16(22)12-8-19-20-9-13(12)17(15)23/h4-9,21H,2-3H2,1H3
InChIKeyXSVHPTFRHBFOAA-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.37
Rot. Bonds4

About 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione

6-chloro-7-(4-propylanilino)phthalazine-5,8-dione (PubChem CID 142671430) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione.

Molecular Properties

Compound Name6-chloro-7-(4-propylanilino)phthalazine-5,8-dione
PubChem CID142671430
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name6-chloro-7-(4-propylanilino)phthalazine-5,8-dione
SMILESCCCc1ccc(NC2=C(Cl)C(=O)c3cnncc3C2=O)cc1
InChIInChI=1S/C17H14ClN3O2/c1-2-3-10-4-6-11(7-5-10)21-15-14(18)16(22)12-8-19-20-9-13(12)17(15)23/h4-9,21H,2-3H2,1H3
InChIKeyXSVHPTFRHBFOAA-UHFFFAOYSA-N
XLogP3.37
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-7-(4-propan-2-ylanilino)isoquinoline-5,8-dione
CID 44422202
6-Anilino-7-chlorophthalazine-5,8-dione
CID 44438476
6-Chloro-7-(4-ethylanilino)isoquinoline-5,8-dione
CID 10245036
6-Chloro-7-[3-(trifluoromethyl)anilino]phthalazine-5,8-dione
CID 16126345
6-Chloro-7-(4-methylanilino)isoquinoline-5,8-dione
CID 44267155
6-Chloro-7-(4-fluoroanilino)phthalazine-5,8-dione
CID 44438478
6-Chloro-7-(4-chloroanilino)phthalazine-5,8-dione
CID 44438480
6-Chloro-7-(3-chloroanilino)phthalazine-5,8-dione
CID 44438481
6-(4-Bromoanilino)-7-chlorophthalazine-5,8-dione
CID 44438483
6-Chloro-7-(4-iodoanilino)phthalazine-5,8-dione
CID 44438487
6-Chloro-7-(3,4-difluoroanilino)phthalazine-5,8-dione
CID 44438490
6-(4-Fluoroanilino)phthalazine-5,8-dione
CID 44438493

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione?
The IUPAC name of 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione (CID 142671430) is 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione.
What is the SMILES notation for 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione?
The canonical SMILES for 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione is CCCc1ccc(NC2=C(Cl)C(=O)c3cnncc3C2=O)cc1.
What is the InChIKey of 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione?
The InChIKey is XSVHPTFRHBFOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-2-3-10-4-6-11(7-5-10)21-15-14(18)16(22)12-8-19-20-9-13(12)17(15)23/h4-9,21H,2-3H2,1H3.
What are the key properties of 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione?
6-chloro-7-(4-propylanilino)phthalazine-5,8-dione has a molecular weight of 327.77 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-propylanilino)phthalazine-5,8-dione is sourced from PubChem (CID 142671430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).