5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol

C14H16BrN2O+ — CID 4148781

IUPAC5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol
SMILESOc1c(C[NH+]2CCCC2)cc(Br)c2cccnc12
InChIInChI=1S/C14H15BrN2O/c15-12-8-10(9-17-6-1-2-7-17)14(18)13-11(12)4-3-5-16-13/h3-5,8,18H,1-2,6-7,9H2/p+1
InChIKeyFPVYUXXOQJWEAY-UHFFFAOYSA-O
MW308.20 g/mol
LogP1.88
Rot. Bonds2

About 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol

5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol (PubChem CID 4148781) has the molecular formula C14H16BrN2O+ and a molecular weight of 308.20 g/mol. Its IUPAC name is 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol
PubChem CID4148781
Molecular FormulaC14H16BrN2O+
Molecular Weight308.20 g/mol
Exact Mass307.04
IUPAC Name5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol
SMILESOc1c(C[NH+]2CCCC2)cc(Br)c2cccnc12
InChIInChI=1S/C14H15BrN2O/c15-12-8-10(9-17-6-1-2-7-17)14(18)13-11(12)4-3-5-16-13/h3-5,8,18H,1-2,6-7,9H2/p+1
InChIKeyFPVYUXXOQJWEAY-UHFFFAOYSA-O
XLogP1.88
TPSA37.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol?
The IUPAC name of 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol (CID 4148781) is 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol.
What is the SMILES notation for 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol?
The canonical SMILES for 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol is Oc1c(C[NH+]2CCCC2)cc(Br)c2cccnc12.
What is the InChIKey of 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol?
The InChIKey is FPVYUXXOQJWEAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15BrN2O/c15-12-8-10(9-17-6-1-2-7-17)14(18)13-11(12)4-3-5-16-13/h3-5,8,18H,1-2,6-7,9H2/p+1.
What are the key properties of 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol?
5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol has a molecular weight of 308.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol is sourced from PubChem (CID 4148781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).