1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine

C13H13ClN4 — CID 15967372

IUPAC1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine
SMILESClc1nnc(N2C[C@@H]3C[C@@H]2CN3)c2ccccc12
InChIInChI=1S/C13H13ClN4/c14-12-10-3-1-2-4-11(10)13(17-16-12)18-7-8-5-9(18)6-15-8/h1-4,8-9,15H,5-7H2/t8-,9+/m0/s1
InChIKeyBYYIXAPRYVEOEB-DTWKUNHWSA-N
MW260.73 g/mol
LogP1.83
Rot. Bonds1

About 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine

1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine (PubChem CID 15967372) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine.

Molecular Properties

Compound Name1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine
PubChem CID15967372
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine
SMILESClc1nnc(N2C[C@@H]3C[C@@H]2CN3)c2ccccc12
InChIInChI=1S/C13H13ClN4/c14-12-10-3-1-2-4-11(10)13(17-16-12)18-7-8-5-9(18)6-15-8/h1-4,8-9,15H,5-7H2/t8-,9+/m0/s1
InChIKeyBYYIXAPRYVEOEB-DTWKUNHWSA-N
XLogP1.83
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine?
The IUPAC name of 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine (CID 15967372) is 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine.
What is the SMILES notation for 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine?
The canonical SMILES for 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine is Clc1nnc(N2C[C@@H]3C[C@@H]2CN3)c2ccccc12.
What is the InChIKey of 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine?
The InChIKey is BYYIXAPRYVEOEB-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H13ClN4/c14-12-10-3-1-2-4-11(10)13(17-16-12)18-7-8-5-9(18)6-15-8/h1-4,8-9,15H,5-7H2/t8-,9+/m0/s1.
What are the key properties of 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine?
1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine has a molecular weight of 260.73 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phthalazine is sourced from PubChem (CID 15967372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).