6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one

C18H12BrNO2 — CID 168914775

IUPAC6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one
SMILESC=CC(=O)c1cccc(-c2cc(=O)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C18H12BrNO2/c1-2-17(21)12-5-3-4-11(8-12)14-10-18(22)20-16-7-6-13(19)9-15(14)16/h2-10H,1H2,(H,20,22)
InChIKeyOUUVAGWBSRBISF-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.33
Rot. Bonds3

About 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one

6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one (PubChem CID 168914775) has the molecular formula C18H12BrNO2 and a molecular weight of 354.20 g/mol. Its IUPAC name is 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one
PubChem CID168914775
Molecular FormulaC18H12BrNO2
Molecular Weight354.20 g/mol
Exact Mass353.01
IUPAC Name6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one
SMILESC=CC(=O)c1cccc(-c2cc(=O)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C18H12BrNO2/c1-2-17(21)12-5-3-4-11(8-12)14-10-18(22)20-16-7-6-13(19)9-15(14)16/h2-10H,1H2,(H,20,22)
InChIKeyOUUVAGWBSRBISF-UHFFFAOYSA-N
XLogP4.33
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one?
The IUPAC name of 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one (CID 168914775) is 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one is C=CC(=O)c1cccc(-c2cc(=O)[nH]c3ccc(Br)cc23)c1.
What is the InChIKey of 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one?
The InChIKey is OUUVAGWBSRBISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2/c1-2-17(21)12-5-3-4-11(8-12)14-10-18(22)20-16-7-6-13(19)9-15(14)16/h2-10H,1H2,(H,20,22).
What are the key properties of 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one?
6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one has a molecular weight of 354.20 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(3-prop-2-enoylphenyl)-1H-quinolin-2-one is sourced from PubChem (CID 168914775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).