7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol

C22H21Br3N2O2 — CID 159602221

IUPAC7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol
SMILESBrCCBr.BrCCOc1ccc2cccnc2c1.Oc1ccc2cccnc2c1
InChIInChI=1S/C11H10BrNO.C9H7NO.C2H4Br2/c12-5-7-14-10-4-3-9-2-1-6-13-11(9)8-10;11-8-4-3-7-2-1-5-10-9(7)6-8;3-1-2-4/h1-4,6,8H,5,7H2;1-6,11H;1-2H2
InChIKeyMLPXJAKUYMBBNR-UHFFFAOYSA-N
MW585.13 g/mol
LogP6.73
Rot. Bonds4

About 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol

7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol (PubChem CID 159602221) has the molecular formula C22H21Br3N2O2 and a molecular weight of 585.13 g/mol. Its IUPAC name is 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol.

Molecular Properties

Compound Name7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol
PubChem CID159602221
Molecular FormulaC22H21Br3N2O2
Molecular Weight585.13 g/mol
Exact Mass581.92
IUPAC Name7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol
SMILESBrCCBr.BrCCOc1ccc2cccnc2c1.Oc1ccc2cccnc2c1
InChIInChI=1S/C11H10BrNO.C9H7NO.C2H4Br2/c12-5-7-14-10-4-3-9-2-1-6-13-11(9)8-10;11-8-4-3-7-2-1-5-10-9(7)6-8;3-1-2-4/h1-4,6,8H,5,7H2;1-6,11H;1-2H2
InChIKeyMLPXJAKUYMBBNR-UHFFFAOYSA-N
XLogP6.73
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-phenylmethoxyquinoline;quinolin-7-ol
CID 160975104
ethane;quinolin-7-ol
CID 143537862
quinolin-7-ol;sulfane
CID 174825329
6-quinolin-7-yloxyhexan-1-ol
CID 107705479
3-quinolin-7-yloxypropane-1-thiol
CID 107315768
3-quinolin-7-yloxypropanal
CID 107314214
N-ethyl-2-quinolin-7-yloxyethanamine
CID 107313475
7-(3-azidopropoxy)quinoline
CID 107314475
4-bromo-N-(2-quinolin-7-yloxyethyl)aniline
CID 107315214
7-deuteriooxyquinoline
CID 138396179
2-(methylamino)-4-quinolin-7-yloxybutan-1-ol
CID 107315572
N-(3-quinolin-7-yloxypropyl)aniline
CID 107315213

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol?
The IUPAC name of 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol (CID 159602221) is 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol.
What is the SMILES notation for 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol?
The canonical SMILES for 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol is BrCCBr.BrCCOc1ccc2cccnc2c1.Oc1ccc2cccnc2c1.
What is the InChIKey of 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol?
The InChIKey is MLPXJAKUYMBBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO.C9H7NO.C2H4Br2/c12-5-7-14-10-4-3-9-2-1-6-13-11(9)8-10;11-8-4-3-7-2-1-5-10-9(7)6-8;3-1-2-4/h1-4,6,8H,5,7H2;1-6,11H;1-2H2.
What are the key properties of 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol?
7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol has a molecular weight of 585.13 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol is sourced from PubChem (CID 159602221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).