1-chloro-5,6,7,8-tetrahydrophthalazine

C8H9ClN2 — CID 90133755

IUPAC1-chloro-5,6,7,8-tetrahydrophthalazine
SMILESClc1nncc2c1CCCC2
InChIInChI=1S/C8H9ClN2/c9-8-7-4-2-1-3-6(7)5-10-11-8/h5H,1-4H2
InChIKeyQKUMKAFWPJFNLF-UHFFFAOYSA-N
MW168.63 g/mol
LogP2.01
Rot. Bonds

About 1-chloro-5,6,7,8-tetrahydrophthalazine

1-chloro-5,6,7,8-tetrahydrophthalazine (PubChem CID 90133755) has the molecular formula C8H9ClN2 and a molecular weight of 168.63 g/mol. Its IUPAC name is 1-chloro-5,6,7,8-tetrahydrophthalazine.

Molecular Properties

Compound Name1-chloro-5,6,7,8-tetrahydrophthalazine
PubChem CID90133755
Molecular FormulaC8H9ClN2
Molecular Weight168.63 g/mol
Exact Mass168.05
IUPAC Name1-chloro-5,6,7,8-tetrahydrophthalazine
SMILESClc1nncc2c1CCCC2
InChIInChI=1S/C8H9ClN2/c9-8-7-4-2-1-3-6(7)5-10-11-8/h5H,1-4H2
InChIKeyQKUMKAFWPJFNLF-UHFFFAOYSA-N
XLogP2.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.63
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5,6,7,8-tetrahydrophthalazine?
The IUPAC name of 1-chloro-5,6,7,8-tetrahydrophthalazine (CID 90133755) is 1-chloro-5,6,7,8-tetrahydrophthalazine.
What is the SMILES notation for 1-chloro-5,6,7,8-tetrahydrophthalazine?
The canonical SMILES for 1-chloro-5,6,7,8-tetrahydrophthalazine is Clc1nncc2c1CCCC2.
What is the InChIKey of 1-chloro-5,6,7,8-tetrahydrophthalazine?
The InChIKey is QKUMKAFWPJFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2/c9-8-7-4-2-1-3-6(7)5-10-11-8/h5H,1-4H2.
What are the key properties of 1-chloro-5,6,7,8-tetrahydrophthalazine?
1-chloro-5,6,7,8-tetrahydrophthalazine has a molecular weight of 168.63 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,6,7,8-tetrahydrophthalazine is sourced from PubChem (CID 90133755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).