3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one

C17H14BrNO2 — CID 118131441

IUPAC3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one
SMILESCc1ccc(-c2c(C(C)Br)oc(=O)c3ccccc23)cn1
InChIInChI=1S/C17H14BrNO2/c1-10-7-8-12(9-19-10)15-13-5-3-4-6-14(13)17(20)21-16(15)11(2)18/h3-9,11H,1-2H3
InChIKeyQGMJVCSWALPDCK-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.62
Rot. Bonds2

About 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one

3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one (PubChem CID 118131441) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one.

Molecular Properties

Compound Name3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one
PubChem CID118131441
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one
SMILESCc1ccc(-c2c(C(C)Br)oc(=O)c3ccccc23)cn1
InChIInChI=1S/C17H14BrNO2/c1-10-7-8-12(9-19-10)15-13-5-3-4-6-14(13)17(20)21-16(15)11(2)18/h3-9,11H,1-2H3
InChIKeyQGMJVCSWALPDCK-UHFFFAOYSA-N
XLogP4.62
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one?
The IUPAC name of 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one (CID 118131441) is 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one.
What is the SMILES notation for 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one?
The canonical SMILES for 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one is Cc1ccc(-c2c(C(C)Br)oc(=O)c3ccccc23)cn1.
What is the InChIKey of 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one?
The InChIKey is QGMJVCSWALPDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-10-7-8-12(9-19-10)15-13-5-3-4-6-14(13)17(20)21-16(15)11(2)18/h3-9,11H,1-2H3.
What are the key properties of 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one?
3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one has a molecular weight of 344.21 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one is sourced from PubChem (CID 118131441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).