4-bromo-6-(dibromomethyl)isoquinoline

C10H6Br3N — CID 122457627

IUPAC4-bromo-6-(dibromomethyl)isoquinoline
SMILESBrc1cncc2ccc(C(Br)Br)cc12
InChIInChI=1S/C10H6Br3N/c11-9-5-14-4-7-2-1-6(10(12)13)3-8(7)9/h1-5,10H
InChIKeyCRHVBTMXKXCZNZ-UHFFFAOYSA-N
MW379.88 g/mol
LogP4.79
Rot. Bonds1

About 4-bromo-6-(dibromomethyl)isoquinoline

4-bromo-6-(dibromomethyl)isoquinoline (PubChem CID 122457627) has the molecular formula C10H6Br3N and a molecular weight of 379.88 g/mol. Its IUPAC name is 4-bromo-6-(dibromomethyl)isoquinoline.

Molecular Properties

Compound Name4-bromo-6-(dibromomethyl)isoquinoline
PubChem CID122457627
Molecular FormulaC10H6Br3N
Molecular Weight379.88 g/mol
Exact Mass376.81
IUPAC Name4-bromo-6-(dibromomethyl)isoquinoline
SMILESBrc1cncc2ccc(C(Br)Br)cc12
InChIInChI=1S/C10H6Br3N/c11-9-5-14-4-7-2-1-6(10(12)13)3-8(7)9/h1-5,10H
InChIKeyCRHVBTMXKXCZNZ-UHFFFAOYSA-N
XLogP4.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-6-(trifluoromethyl)isoquinoline
CID 84750895
4-bromo-6-methylsulfonylisoquinoline
CID 166085934
4-bromo-6-(pyrrolo[2,3-c]pyridin-1-ylmethyl)isoquinoline
CID 122457747
methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
CID 122582153
4-bromo-7-chloroisoquinoline;ethane
CID 167508730
4-bromo-7-(trifluoromethyl)isoquinoline
CID 131699987
1-bromo-3,7-di(propan-2-yl)naphthalene
CID 172853176
2-bromo-5-(dibromomethyl)benzonitrile
CID 134458938
(4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid
CID 122457667
8-bromo-1,6-naphthyridin-2-amine
CID 58979582
(1R)-1-(8-bromonaphthalen-2-yl)ethanamine
CID 130625970
6-bromo-5-chloroisoquinoline
CID 58433034

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(dibromomethyl)isoquinoline?
The IUPAC name of 4-bromo-6-(dibromomethyl)isoquinoline (CID 122457627) is 4-bromo-6-(dibromomethyl)isoquinoline.
What is the SMILES notation for 4-bromo-6-(dibromomethyl)isoquinoline?
The canonical SMILES for 4-bromo-6-(dibromomethyl)isoquinoline is Brc1cncc2ccc(C(Br)Br)cc12.
What is the InChIKey of 4-bromo-6-(dibromomethyl)isoquinoline?
The InChIKey is CRHVBTMXKXCZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br3N/c11-9-5-14-4-7-2-1-6(10(12)13)3-8(7)9/h1-5,10H.
What are the key properties of 4-bromo-6-(dibromomethyl)isoquinoline?
4-bromo-6-(dibromomethyl)isoquinoline has a molecular weight of 379.88 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(dibromomethyl)isoquinoline is sourced from PubChem (CID 122457627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).