1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine

C10H12Cl2N2 — CID 21187547

IUPAC1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine
SMILESCC1(C)CCc2c(Cl)nnc(Cl)c2C1
InChIInChI=1S/C10H12Cl2N2/c1-10(2)4-3-6-7(5-10)9(12)14-13-8(6)11/h3-5H2,1-2H3
InChIKeyVRPPBGTUTNCVED-UHFFFAOYSA-N
MW231.13 g/mol
LogP3.30
Rot. Bonds

About 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine

1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine (PubChem CID 21187547) has the molecular formula C10H12Cl2N2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine.

Molecular Properties

Compound Name1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine
PubChem CID21187547
Molecular FormulaC10H12Cl2N2
Molecular Weight231.13 g/mol
Exact Mass230.04
IUPAC Name1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine
SMILESCC1(C)CCc2c(Cl)nnc(Cl)c2C1
InChIInChI=1S/C10H12Cl2N2/c1-10(2)4-3-6-7(5-10)9(12)14-13-8(6)11/h3-5H2,1-2H3
InChIKeyVRPPBGTUTNCVED-UHFFFAOYSA-N
XLogP3.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine?
The IUPAC name of 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine (CID 21187547) is 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine.
What is the SMILES notation for 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine?
The canonical SMILES for 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine is CC1(C)CCc2c(Cl)nnc(Cl)c2C1.
What is the InChIKey of 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine?
The InChIKey is VRPPBGTUTNCVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2/c1-10(2)4-3-6-7(5-10)9(12)14-13-8(6)11/h3-5H2,1-2H3.
What are the key properties of 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine?
1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine has a molecular weight of 231.13 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-7,7-dimethyl-6,8-dihydro-5H-phthalazine is sourced from PubChem (CID 21187547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).