4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline

C19H16Br2N2O2 — CID 87543954

IUPAC4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2c(CBr)c(Br)nc3cc4c(cc23)OCO4)cc1
InChIInChI=1S/C19H16Br2N2O2/c1-23(2)12-5-3-11(4-6-12)18-13-7-16-17(25-10-24-16)8-15(13)22-19(21)14(18)9-20/h3-8H,9-10H2,1-2H3
InChIKeyPACNFWFMXRYHMJ-UHFFFAOYSA-N
MW464.16 g/mol
LogP5.35
Rot. Bonds3

About 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline

4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline (PubChem CID 87543954) has the molecular formula C19H16Br2N2O2 and a molecular weight of 464.16 g/mol. Its IUPAC name is 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline
PubChem CID87543954
Molecular FormulaC19H16Br2N2O2
Molecular Weight464.16 g/mol
Exact Mass461.96
IUPAC Name4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2c(CBr)c(Br)nc3cc4c(cc23)OCO4)cc1
InChIInChI=1S/C19H16Br2N2O2/c1-23(2)12-5-3-11(4-6-12)18-13-7-16-17(25-10-24-16)8-15(13)22-19(21)14(18)9-20/h3-8H,9-10H2,1-2H3
InChIKeyPACNFWFMXRYHMJ-UHFFFAOYSA-N
XLogP5.35
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.16
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline (CID 87543954) is 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2c(CBr)c(Br)nc3cc4c(cc23)OCO4)cc1.
What is the InChIKey of 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline?
The InChIKey is PACNFWFMXRYHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N2O2/c1-23(2)12-5-3-11(4-6-12)18-13-7-16-17(25-10-24-16)8-15(13)22-19(21)14(18)9-20/h3-8H,9-10H2,1-2H3.
What are the key properties of 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline?
4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline has a molecular weight of 464.16 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-7-(bromomethyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl]-N,N-dimethylaniline is sourced from PubChem (CID 87543954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).