3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione

C11H10BrClN2O2 — CID 90682390

IUPAC3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione
SMILESCn1c(=O)c2cccc(Cl)c2c(=O)n1CCBr
InChIInChI=1S/C11H10BrClN2O2/c1-14-10(16)7-3-2-4-8(13)9(7)11(17)15(14)6-5-12/h2-4H,5-6H2,1H3
InChIKeyNCOZQMPYENDGMB-UHFFFAOYSA-N
MW317.57 g/mol
LogP1.75
Rot. Bonds2

About 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione

3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione (PubChem CID 90682390) has the molecular formula C11H10BrClN2O2 and a molecular weight of 317.57 g/mol. Its IUPAC name is 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione.

Molecular Properties

Compound Name3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione
PubChem CID90682390
Molecular FormulaC11H10BrClN2O2
Molecular Weight317.57 g/mol
Exact Mass315.96
IUPAC Name3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione
SMILESCn1c(=O)c2cccc(Cl)c2c(=O)n1CCBr
InChIInChI=1S/C11H10BrClN2O2/c1-14-10(16)7-3-2-4-8(13)9(7)11(17)15(14)6-5-12/h2-4H,5-6H2,1H3
InChIKeyNCOZQMPYENDGMB-UHFFFAOYSA-N
XLogP1.75
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.57
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione
CID 90682383
5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one
CID 115041211
4-tert-butyl-8-chloro-2-methylisoquinolin-1-one
CID 115063482
3-(2-aminoethyl)-2,5-dichloroquinazolin-4-one
CID 117263724
7-chloro-5-methoxyphenanthridin-6-one
CID 139262009
(4-chloro-1-methylindol-3-yl)methanol
CID 117119629
1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone
CID 22876662
3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid
CID 117263812
4-ethyl-2,8-dimethylisoquinolin-1-one
CID 115063469
4-ethyl-5-hydroxy-2-methylisoquinolin-1-one
CID 115063411
1-(4,5-dichloro-2-ethylnaphthalen-1-yl)pyrrole-2,5-dione
CID 166071090
2-(3-methyl-1,4-dioxophthalazin-2-yl)-N-propan-2-ylacetamide
CID 126830642

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione?
The IUPAC name of 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione (CID 90682390) is 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione.
What is the SMILES notation for 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione?
The canonical SMILES for 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione is Cn1c(=O)c2cccc(Cl)c2c(=O)n1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione?
The InChIKey is NCOZQMPYENDGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O2/c1-14-10(16)7-3-2-4-8(13)9(7)11(17)15(14)6-5-12/h2-4H,5-6H2,1H3.
What are the key properties of 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione?
3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione has a molecular weight of 317.57 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione is sourced from PubChem (CID 90682390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).