2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline

C17H13NO3 — CID 11044132

IUPAC2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline
SMILESCOc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3
InChIKeyQGCORDIPOBZNKC-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.64
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline

2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline (PubChem CID 11044132) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline
PubChem CID11044132
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline
SMILESCOc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3
InChIKeyQGCORDIPOBZNKC-UHFFFAOYSA-N
XLogP3.64
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline (CID 11044132) is 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline is COc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline?
The InChIKey is QGCORDIPOBZNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline?
2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline has a molecular weight of 279.30 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline is sourced from PubChem (CID 11044132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).