2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride

C18H24BrClN2O3 — CID 18690918

IUPAC2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(CCBr)C(=O)C3CCCCC23)cc1OC.Cl
InChIInChI=1S/C18H23BrN2O3.ClH/c1-23-15-8-7-12(11-16(15)24-2)17-13-5-3-4-6-14(13)18(22)21(20-17)10-9-19;/h7-8,11,13-14H,3-6,9-10H2,1-2H3;1H
InChIKeyZXLQZGJWFZNATH-UHFFFAOYSA-N
MW431.76 g/mol
LogP3.87
Rot. Bonds5

About 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride

2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (PubChem CID 18690918) has the molecular formula C18H24BrClN2O3 and a molecular weight of 431.76 g/mol. Its IUPAC name is 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
PubChem CID18690918
Molecular FormulaC18H24BrClN2O3
Molecular Weight431.76 g/mol
Exact Mass430.07
IUPAC Name2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(CCBr)C(=O)C3CCCCC23)cc1OC.Cl
InChIInChI=1S/C18H23BrN2O3.ClH/c1-23-15-8-7-12(11-16(15)24-2)17-13-5-3-4-6-14(13)18(22)21(20-17)10-9-19;/h7-8,11,13-14H,3-6,9-10H2,1-2H3;1H
InChIKeyZXLQZGJWFZNATH-UHFFFAOYSA-N
XLogP3.87
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The IUPAC name of 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (CID 18690918) is 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride.
What is the SMILES notation for 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The canonical SMILES for 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is COc1ccc(C2=NN(CCBr)C(=O)C3CCCCC23)cc1OC.Cl.
What is the InChIKey of 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The InChIKey is ZXLQZGJWFZNATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3.ClH/c1-23-15-8-7-12(11-16(15)24-2)17-13-5-3-4-6-14(13)18(22)21(20-17)10-9-19;/h7-8,11,13-14H,3-6,9-10H2,1-2H3;1H.
What are the key properties of 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride has a molecular weight of 431.76 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 18690918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).