1-chloro-4-(3,4-dimethylphenyl)phthalazine

C16H13ClN2 — CID 6401338

IUPAC1-chloro-4-(3,4-dimethylphenyl)phthalazine
SMILESCc1ccc(-c2nnc(Cl)c3ccccc23)cc1C
InChIInChI=1S/C16H13ClN2/c1-10-7-8-12(9-11(10)2)15-13-5-3-4-6-14(13)16(17)19-18-15/h3-9H,1-2H3
InChIKeyGYYXXMBDNZTEND-UHFFFAOYSA-N
MW268.75 g/mol
LogP4.57
Rot. Bonds1

About 1-chloro-4-(3,4-dimethylphenyl)phthalazine

1-chloro-4-(3,4-dimethylphenyl)phthalazine (PubChem CID 6401338) has the molecular formula C16H13ClN2 and a molecular weight of 268.75 g/mol. Its IUPAC name is 1-chloro-4-(3,4-dimethylphenyl)phthalazine.

Molecular Properties

Compound Name1-chloro-4-(3,4-dimethylphenyl)phthalazine
PubChem CID6401338
Molecular FormulaC16H13ClN2
Molecular Weight268.75 g/mol
Exact Mass268.08
IUPAC Name1-chloro-4-(3,4-dimethylphenyl)phthalazine
SMILESCc1ccc(-c2nnc(Cl)c3ccccc23)cc1C
InChIInChI=1S/C16H13ClN2/c1-10-7-8-12(9-11(10)2)15-13-5-3-4-6-14(13)16(17)19-18-15/h3-9H,1-2H3
InChIKeyGYYXXMBDNZTEND-UHFFFAOYSA-N
XLogP4.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3,4-dimethylphenyl)phthalazine?
The IUPAC name of 1-chloro-4-(3,4-dimethylphenyl)phthalazine (CID 6401338) is 1-chloro-4-(3,4-dimethylphenyl)phthalazine.
What is the SMILES notation for 1-chloro-4-(3,4-dimethylphenyl)phthalazine?
The canonical SMILES for 1-chloro-4-(3,4-dimethylphenyl)phthalazine is Cc1ccc(-c2nnc(Cl)c3ccccc23)cc1C.
What is the InChIKey of 1-chloro-4-(3,4-dimethylphenyl)phthalazine?
The InChIKey is GYYXXMBDNZTEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2/c1-10-7-8-12(9-11(10)2)15-13-5-3-4-6-14(13)16(17)19-18-15/h3-9H,1-2H3.
What are the key properties of 1-chloro-4-(3,4-dimethylphenyl)phthalazine?
1-chloro-4-(3,4-dimethylphenyl)phthalazine has a molecular weight of 268.75 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3,4-dimethylphenyl)phthalazine is sourced from PubChem (CID 6401338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).