4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride

C15H14ClN3O — CID 110188168

IUPAC4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride
SMILESCc1nn(Cc2cccc[nH+]2)c(=O)c2ccccc12.[Cl-]
InChIInChI=1S/C15H13N3O.ClH/c1-11-13-7-2-3-8-14(13)15(19)18(17-11)10-12-6-4-5-9-16-12;/h2-9H,10H2,1H3;1H
InChIKeySWHYWYUEEFKSFQ-UHFFFAOYSA-N
MW287.75 g/mol
LogP-1.43
Rot. Bonds2

About 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride

4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride (PubChem CID 110188168) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride.

Molecular Properties

Compound Name4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride
PubChem CID110188168
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride
SMILESCc1nn(Cc2cccc[nH+]2)c(=O)c2ccccc12.[Cl-]
InChIInChI=1S/C15H13N3O.ClH/c1-11-13-7-2-3-8-14(13)15(19)18(17-11)10-12-6-4-5-9-16-12;/h2-9H,10H2,1H3;1H
InChIKeySWHYWYUEEFKSFQ-UHFFFAOYSA-N
XLogP-1.43
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride
CID 18528193
2-(2-aminoethyl)-4-methylphthalazin-1-one
CID 121199498
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
4-methyl-2-[2-(methylamino)ethyl]phthalazin-1-one
CID 19898934
4-methyl-2-(2-oxobutyl)phthalazin-1-one
CID 70794390
2-[2-(diethylamino)ethyl]-4-methylphthalazin-1-one;hydrochloride
CID 3057183
methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate
CID 60579194
2-(4-methyl-1-oxophthalazin-2-yl)-N',N'-diphenylacetohydrazide
CID 55390619
2-(4-methyl-1-oxophthalazin-2-yl)-N-(2-methylphenyl)acetamide
CID 745849
2-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-4-methylphthalazin-1-one
CID 51728787
2-(4-methyl-1-oxophthalazin-2-yl)-N-(pyridin-2-ylmethyl)acetamide;hydrochloride
CID 90485291
2-(4-methyl-1-oxophthalazin-2-yl)-N-naphthalen-1-ylacetamide
CID 46518026

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride?
The IUPAC name of 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride (CID 110188168) is 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride.
What is the SMILES notation for 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride?
The canonical SMILES for 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride is Cc1nn(Cc2cccc[nH+]2)c(=O)c2ccccc12.[Cl-].
What is the InChIKey of 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride?
The InChIKey is SWHYWYUEEFKSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O.ClH/c1-11-13-7-2-3-8-14(13)15(19)18(17-11)10-12-6-4-5-9-16-12;/h2-9H,10H2,1H3;1H.
What are the key properties of 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride?
4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride has a molecular weight of 287.75 g/mol, XLogP of -1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(pyridin-1-ium-2-ylmethyl)phthalazin-1-one chloride is sourced from PubChem (CID 110188168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).