3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol

C12H11BrClNO2 — CID 171860751

IUPAC3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C12H11BrClNO2/c13-6-11(16)12(17)7-1-2-8-9(14)3-4-15-10(8)5-7/h1-5,11-12,16-17H,6H2
InChIKeyMOGMDKKBYZBOOX-UHFFFAOYSA-N
MW316.58 g/mol
LogP2.68
Rot. Bonds3

About 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol

3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol (PubChem CID 171860751) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol
PubChem CID171860751
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C12H11BrClNO2/c13-6-11(16)12(17)7-1-2-8-9(14)3-4-15-10(8)5-7/h1-5,11-12,16-17H,6H2
InChIKeyMOGMDKKBYZBOOX-UHFFFAOYSA-N
XLogP2.68
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-chloroquinolin-7-yl)propane-1,2-diol
CID 171862802
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
7-(2-bromoethyl)-4-chloroquinoline
CID 174461037
4,7-dichloroquinoline
CID 6866
S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876651
5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
CID 171859881
1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol
CID 171860779
4-chloroquinoline-7-carbaldehyde;methanol
CID 166488648
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
4-chloro-7-[(4-chloroquinolin-7-yl)methoxymethyl]quinoline
CID 22054612
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol
CID 171860132

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol (CID 171860751) is 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol is OC(CBr)C(O)c1ccc2c(Cl)ccnc2c1.
What is the InChIKey of 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol?
The InChIKey is MOGMDKKBYZBOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO2/c13-6-11(16)12(17)7-1-2-8-9(14)3-4-15-10(8)5-7/h1-5,11-12,16-17H,6H2.
What are the key properties of 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol?
3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol has a molecular weight of 316.58 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol is sourced from PubChem (CID 171860751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).