6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline

C13H12BrNO2 — CID 39403172

IUPAC6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline
SMILESCC(C)c1cc2cc3c(cc2nc1Br)OCO3
InChIInChI=1S/C13H12BrNO2/c1-7(2)9-3-8-4-11-12(17-6-16-11)5-10(8)15-13(9)14/h3-5,7H,6H2,1-2H3
InChIKeyQMMGRSLNTRZXOO-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.85
Rot. Bonds1

About 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline

6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline (PubChem CID 39403172) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline.

Molecular Properties

Compound Name6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline
PubChem CID39403172
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline
SMILESCC(C)c1cc2cc3c(cc2nc1Br)OCO3
InChIInChI=1S/C13H12BrNO2/c1-7(2)9-3-8-4-11-12(17-6-16-11)5-10(8)15-13(9)14/h3-5,7H,6H2,1-2H3
InChIKeyQMMGRSLNTRZXOO-UHFFFAOYSA-N
XLogP3.85
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-dibromo-[1,3]dioxolo[4,5-g]quinoxaline
CID 133056890
6-propan-2-ylfuro[2,3-f][1,3]benzodioxole
CID 146176687
propyl 6-amino-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 10588363
6-phenyl-[1,3]dioxolo[4,5-g]quinoline
CID 11953752
6,7-dichloro-[1,3]dioxolo[4,5-g]quinoxaline
CID 133062918
5-methyl-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaen-6-amine
CID 155283013
4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
CID 146252856
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate
CID 43812092
2-bromo-7,8-dimethyl-3-propan-2-ylquinoline
CID 39377154
2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
CID 117344317
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline
CID 43393522

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline?
The IUPAC name of 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline (CID 39403172) is 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline.
What is the SMILES notation for 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline?
The canonical SMILES for 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline is CC(C)c1cc2cc3c(cc2nc1Br)OCO3.
What is the InChIKey of 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline?
The InChIKey is QMMGRSLNTRZXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-7(2)9-3-8-4-11-12(17-6-16-11)5-10(8)15-13(9)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline?
6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline has a molecular weight of 294.15 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-propan-2-yl-[1,3]dioxolo[4,5-g]quinoline is sourced from PubChem (CID 39403172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).