3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one

C17H12BrClO2 — CID 118131503

IUPAC3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one
SMILESCC(Br)c1oc(=O)c2cc(Cl)ccc2c1-c1ccccc1
InChIInChI=1S/C17H12BrClO2/c1-10(18)16-15(11-5-3-2-4-6-11)13-8-7-12(19)9-14(13)17(20)21-16/h2-10H,1H3
InChIKeySGCWFOLYCZOZEX-UHFFFAOYSA-N
MW363.64 g/mol
LogP5.57
Rot. Bonds2

About 3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one

3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one (PubChem CID 118131503) has the molecular formula C17H12BrClO2 and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one.

Molecular Properties

Compound Name3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one
PubChem CID118131503
Molecular FormulaC17H12BrClO2
Molecular Weight363.64 g/mol
Exact Mass361.97
IUPAC Name3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one
SMILESCC(Br)c1oc(=O)c2cc(Cl)ccc2c1-c1ccccc1
InChIInChI=1S/C17H12BrClO2/c1-10(18)16-15(11-5-3-2-4-6-11)13-8-7-12(19)9-14(13)17(20)21-16/h2-10H,1H3
InChIKeySGCWFOLYCZOZEX-UHFFFAOYSA-N
XLogP5.57
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-7-chloro-4-phenylisochromen-1-one?
The IUPAC name of 3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one (CID 118131503) is 3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one.
What is the SMILES notation for 3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one?
The canonical SMILES for 3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one is CC(Br)c1oc(=O)c2cc(Cl)ccc2c1-c1ccccc1.
What is the InChIKey of 3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one?
The InChIKey is SGCWFOLYCZOZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO2/c1-10(18)16-15(11-5-3-2-4-6-11)13-8-7-12(19)9-14(13)17(20)21-16/h2-10H,1H3.
What are the key properties of 3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one?
3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one has a molecular weight of 363.64 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-7-chloro-4-phenylisochromen-1-one is sourced from PubChem (CID 118131503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).