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

C15H10ClN3O3 — CID 142671433

IUPAC6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3cnncc3C2=O)cc1
InChIInChI=1S/C15H10ClN3O3/c1-22-9-4-2-8(3-5-9)19-13-12(16)14(20)10-6-17-18-7-11(10)15(13)21/h2-7,19H,1H3
InChIKeyFXKJDSBIMXINTL-UHFFFAOYSA-N
MW315.72 g/mol
LogP2.43
Rot. Bonds3

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

6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione (PubChem CID 142671433) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione.

Molecular Properties

Compound Name6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione
PubChem CID142671433
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3cnncc3C2=O)cc1
InChIInChI=1S/C15H10ClN3O3/c1-22-9-4-2-8(3-5-9)19-13-12(16)14(20)10-6-17-18-7-11(10)15(13)21/h2-7,19H,1H3
InChIKeyFXKJDSBIMXINTL-UHFFFAOYSA-N
XLogP2.43
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione?
The IUPAC name of 6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione (CID 142671433) is 6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione.
What is the SMILES notation for 6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione?
The canonical SMILES for 6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione is COc1ccc(NC2=C(Cl)C(=O)c3cnncc3C2=O)cc1.
What is the InChIKey of 6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione?
The InChIKey is FXKJDSBIMXINTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c1-22-9-4-2-8(3-5-9)19-13-12(16)14(20)10-6-17-18-7-11(10)15(13)21/h2-7,19H,1H3.
What are the key properties of 6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione?
6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione has a molecular weight of 315.72 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-methoxyanilino)phthalazine-5,8-dione is sourced from PubChem (CID 142671433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).