7-bromo-3-(chloromethyl)isoquinoline;hydrochloride

C10H8BrCl2N — CID 122129756

IUPAC7-bromo-3-(chloromethyl)isoquinoline;hydrochloride
SMILESCl.ClCc1cc2ccc(Br)cc2cn1
InChIInChI=1S/C10H7BrClN.ClH/c11-9-2-1-7-4-10(5-12)13-6-8(7)3-9;/h1-4,6H,5H2;1H
InChIKeyUDJIBWAQYSVSCP-UHFFFAOYSA-N
MW292.99 g/mol
LogP4.16
Rot. Bonds1

About 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride

7-bromo-3-(chloromethyl)isoquinoline;hydrochloride (PubChem CID 122129756) has the molecular formula C10H8BrCl2N and a molecular weight of 292.99 g/mol. Its IUPAC name is 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride.

Molecular Properties

Compound Name7-bromo-3-(chloromethyl)isoquinoline;hydrochloride
PubChem CID122129756
Molecular FormulaC10H8BrCl2N
Molecular Weight292.99 g/mol
Exact Mass290.92
IUPAC Name7-bromo-3-(chloromethyl)isoquinoline;hydrochloride
SMILESCl.ClCc1cc2ccc(Br)cc2cn1
InChIInChI=1S/C10H7BrClN.ClH/c11-9-2-1-7-4-10(5-12)13-6-8(7)3-9;/h1-4,6H,5H2;1H
InChIKeyUDJIBWAQYSVSCP-UHFFFAOYSA-N
XLogP4.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.99
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-dibromoisoquinoline
CID 121231774
7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline
CID 134189433
2,6-dibromonaphthalene
CID 640591
6-bromo-3-chloroisoquinoline
CID 22607530
7-bromo-3-methoxyisoquinoline
CID 67491766
azane;6-bromophthalazine
CID 87747021
N-(7-bromoisoquinolin-3-yl)acetamide
CID 143763768
2-bromonaphthalene
CID 50940586
6-bromo-2-(iodomethyl)quinoline
CID 89441334
7-bromo-1-chlorophthalazine
CID 53408466
6-bromo-3-methoxyisoquinoline
CID 67491807
6-bromo-3-(trifluoromethyl)isoquinoline
CID 154827809

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride?
The IUPAC name of 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride (CID 122129756) is 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride.
What is the SMILES notation for 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride?
The canonical SMILES for 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride is Cl.ClCc1cc2ccc(Br)cc2cn1.
What is the InChIKey of 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride?
The InChIKey is UDJIBWAQYSVSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN.ClH/c11-9-2-1-7-4-10(5-12)13-6-8(7)3-9;/h1-4,6H,5H2;1H.
What are the key properties of 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride?
7-bromo-3-(chloromethyl)isoquinoline;hydrochloride has a molecular weight of 292.99 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(chloromethyl)isoquinoline;hydrochloride is sourced from PubChem (CID 122129756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).