bis(6-bromoquinoline);hydrate

C18H14Br2N2O — CID 174834691

IUPACbis(6-bromoquinoline);hydrate
SMILESBrc1ccc2ncccc2c1.Brc1ccc2ncccc2c1.O
InChIInChI=1S/2C9H6BrN.H2O/c2*10-8-3-4-9-7(6-8)2-1-5-11-9;/h2*1-6H;1H2
InChIKeyXFSCHJAUQSXGTN-UHFFFAOYSA-N
MW434.13 g/mol
LogP5.17
Rot. Bonds

About bis(6-bromoquinoline);hydrate

bis(6-bromoquinoline);hydrate (PubChem CID 174834691) has the molecular formula C18H14Br2N2O and a molecular weight of 434.13 g/mol. Its IUPAC name is bis(6-bromoquinoline);hydrate.

Molecular Properties

Compound Namebis(6-bromoquinoline);hydrate
PubChem CID174834691
Molecular FormulaC18H14Br2N2O
Molecular Weight434.13 g/mol
Exact Mass431.95
IUPAC Namebis(6-bromoquinoline);hydrate
SMILESBrc1ccc2ncccc2c1.Brc1ccc2ncccc2c1.O
InChIInChI=1S/2C9H6BrN.H2O/c2*10-8-3-4-9-7(6-8)2-1-5-11-9;/h2*1-6H;1H2
InChIKeyXFSCHJAUQSXGTN-UHFFFAOYSA-N
XLogP5.17
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.13
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-N-quinolin-6-ylbenzene-1,2-diamine
CID 65342296
6-bromo-2-quinolin-6-yl-3H-isoindol-1-one
CID 59543385
CID 87967042
CID 87967042
6-methylquinoline
CID 7059
(2-amino-5-bromophenyl)-quinolin-6-ylmethanol
CID 82704078
6-[(E)-2-quinolin-6-ylethenyl]quinoline
CID 23251154
[(3-bromophenyl)-quinolin-6-ylmethyl]hydrazine
CID 105198115
quinoline;titanium;hydrate
CID 174714429
[5-bromo-2-(quinolin-6-ylmethoxy)phenyl]methanamine
CID 28981655
6-(6-bromoquinolin-2-yl)benzo[h]quinoline
CID 129208702
6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline
CID 171999212
6-(2-bromoethyl)quinoline
CID 68811984

Frequently Asked Questions

What is the IUPAC name of bis(6-bromoquinoline);hydrate?
The IUPAC name of bis(6-bromoquinoline);hydrate (CID 174834691) is bis(6-bromoquinoline);hydrate.
What is the SMILES notation for bis(6-bromoquinoline);hydrate?
The canonical SMILES for bis(6-bromoquinoline);hydrate is Brc1ccc2ncccc2c1.Brc1ccc2ncccc2c1.O.
What is the InChIKey of bis(6-bromoquinoline);hydrate?
The InChIKey is XFSCHJAUQSXGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H6BrN.H2O/c2*10-8-3-4-9-7(6-8)2-1-5-11-9;/h2*1-6H;1H2.
What are the key properties of bis(6-bromoquinoline);hydrate?
bis(6-bromoquinoline);hydrate has a molecular weight of 434.13 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-bromoquinoline);hydrate is sourced from PubChem (CID 174834691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).