8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline

C15H16BrClINO — CID 65010820

IUPAC8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline
SMILESCCCC(CBr)COc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C15H16BrClINO/c1-2-4-10(8-16)9-20-15-13(18)7-12(17)11-5-3-6-19-14(11)15/h3,5-7,10H,2,4,8-9H2,1H3
InChIKeyQAQNYBDFDXLBFA-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.68
Rot. Bonds6

About 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline

8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline (PubChem CID 65010820) has the molecular formula C15H16BrClINO and a molecular weight of 468.56 g/mol. Its IUPAC name is 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline.

Molecular Properties

Compound Name8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline
PubChem CID65010820
Molecular FormulaC15H16BrClINO
Molecular Weight468.56 g/mol
Exact Mass466.91
IUPAC Name8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline
SMILESCCCC(CBr)COc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C15H16BrClINO/c1-2-4-10(8-16)9-20-15-13(18)7-12(17)11-5-3-6-19-14(11)15/h3,5-7,10H,2,4,8-9H2,1H3
InChIKeyQAQNYBDFDXLBFA-UHFFFAOYSA-N
XLogP5.68
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(5-chloro-7-iodo-8-(111C)methoxyquinoline)
CID 10462414
4-(5-chloro-7-iodoquinolin-8-yl)oxybutanal
CID 71517386
ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate
CID 79356762
butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 63416672
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
CID 24578624
5,7-diiodo-8-propoxyquinoline
CID 100613865
5-chloro-7-iodoquinolin-8-olate
CID 149159528
8-[(1-butyltetrazol-5-yl)methoxy]-5-chloro-7-iodoquinoline
CID 24578709
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N'-hydroxyethanimidamide
CID 71319984
cerium(4+);tetrakis(5-chloro-7-iodoquinolin-8-olate)
CID 72708331
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 24578687
[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 42971775

Frequently Asked Questions

What is the IUPAC name of 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline?
The IUPAC name of 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline (CID 65010820) is 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline.
What is the SMILES notation for 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline?
The canonical SMILES for 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline is CCCC(CBr)COc1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline?
The InChIKey is QAQNYBDFDXLBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClINO/c1-2-4-10(8-16)9-20-15-13(18)7-12(17)11-5-3-6-19-14(11)15/h3,5-7,10H,2,4,8-9H2,1H3.
What are the key properties of 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline?
8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline has a molecular weight of 468.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(bromomethyl)pentoxy]-5-chloro-7-iodoquinoline is sourced from PubChem (CID 65010820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).