3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one

C18H16ClNO — CID 3100728

IUPAC3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one
SMILESCC(Cl)=CCc1c(C)[nH]c2c(ccc3ccccc32)c1=O
InChIInChI=1S/C18H16ClNO/c1-11(19)7-9-14-12(2)20-17-15-6-4-3-5-13(15)8-10-16(17)18(14)21/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyLZGLSNOSGGDQJB-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.67
Rot. Bonds2

About 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one

3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one (PubChem CID 3100728) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one.

Molecular Properties

Compound Name3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one
PubChem CID3100728
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one
SMILESCC(Cl)=CCc1c(C)[nH]c2c(ccc3ccccc32)c1=O
InChIInChI=1S/C18H16ClNO/c1-11(19)7-9-14-12(2)20-17-15-6-4-3-5-13(15)8-10-16(17)18(14)21/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyLZGLSNOSGGDQJB-UHFFFAOYSA-N
XLogP4.67
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one?
The IUPAC name of 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one (CID 3100728) is 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one.
What is the SMILES notation for 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one?
The canonical SMILES for 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one is CC(Cl)=CCc1c(C)[nH]c2c(ccc3ccccc32)c1=O.
What is the InChIKey of 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one?
The InChIKey is LZGLSNOSGGDQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-11(19)7-9-14-12(2)20-17-15-6-4-3-5-13(15)8-10-16(17)18(14)21/h3-8,10H,9H2,1-2H3,(H,20,21).
What are the key properties of 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one?
3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one has a molecular weight of 297.79 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobut-2-enyl)-2-methyl-1H-benzo[h]quinolin-4-one is sourced from PubChem (CID 3100728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).