4,8-dichloro-2-methyl-3-prop-2-enylquinoline

C13H11Cl2N — CID 826047

IUPAC4,8-dichloro-2-methyl-3-prop-2-enylquinoline
SMILESC=CCc1c(C)nc2c(Cl)cccc2c1Cl
InChIInChI=1S/C13H11Cl2N/c1-3-5-9-8(2)16-13-10(12(9)15)6-4-7-11(13)14/h3-4,6-7H,1,5H2,2H3
InChIKeyYEGQJDPUYVNZTC-UHFFFAOYSA-N
MW252.14 g/mol
LogP4.58
Rot. Bonds2

About 4,8-dichloro-2-methyl-3-prop-2-enylquinoline

4,8-dichloro-2-methyl-3-prop-2-enylquinoline (PubChem CID 826047) has the molecular formula C13H11Cl2N and a molecular weight of 252.14 g/mol. Its IUPAC name is 4,8-dichloro-2-methyl-3-prop-2-enylquinoline.

Molecular Properties

Compound Name4,8-dichloro-2-methyl-3-prop-2-enylquinoline
PubChem CID826047
Molecular FormulaC13H11Cl2N
Molecular Weight252.14 g/mol
Exact Mass251.03
IUPAC Name4,8-dichloro-2-methyl-3-prop-2-enylquinoline
SMILESC=CCc1c(C)nc2c(Cl)cccc2c1Cl
InChIInChI=1S/C13H11Cl2N/c1-3-5-9-8(2)16-13-10(12(9)15)6-4-7-11(13)14/h3-4,6-7H,1,5H2,2H3
InChIKeyYEGQJDPUYVNZTC-UHFFFAOYSA-N
XLogP4.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dichloro-2-methyl-3-prop-2-enylquinoline?
The IUPAC name of 4,8-dichloro-2-methyl-3-prop-2-enylquinoline (CID 826047) is 4,8-dichloro-2-methyl-3-prop-2-enylquinoline.
What is the SMILES notation for 4,8-dichloro-2-methyl-3-prop-2-enylquinoline?
The canonical SMILES for 4,8-dichloro-2-methyl-3-prop-2-enylquinoline is C=CCc1c(C)nc2c(Cl)cccc2c1Cl.
What is the InChIKey of 4,8-dichloro-2-methyl-3-prop-2-enylquinoline?
The InChIKey is YEGQJDPUYVNZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N/c1-3-5-9-8(2)16-13-10(12(9)15)6-4-7-11(13)14/h3-4,6-7H,1,5H2,2H3.
What are the key properties of 4,8-dichloro-2-methyl-3-prop-2-enylquinoline?
4,8-dichloro-2-methyl-3-prop-2-enylquinoline has a molecular weight of 252.14 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dichloro-2-methyl-3-prop-2-enylquinoline is sourced from PubChem (CID 826047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).