6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline

C21H17Br2ClN2O — CID 161127425

IUPAC6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline
SMILESCC(C)Oc1nccc2cc(Br)ccc12.Clc1nccc2cc(Br)ccc12
InChIInChI=1S/C12H12BrNO.C9H5BrClN/c1-8(2)15-12-11-4-3-10(13)7-9(11)5-6-14-12;10-7-1-2-8-6(5-7)3-4-12-9(8)11/h3-8H,1-2H3;1-5H
InChIKeyULSYWRQCSUKVEY-UHFFFAOYSA-N
MW508.64 g/mol
LogP7.44
Rot. Bonds2

About 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline

6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline (PubChem CID 161127425) has the molecular formula C21H17Br2ClN2O and a molecular weight of 508.64 g/mol. Its IUPAC name is 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline.

Molecular Properties

Compound Name6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline
PubChem CID161127425
Molecular FormulaC21H17Br2ClN2O
Molecular Weight508.64 g/mol
Exact Mass505.94
IUPAC Name6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline
SMILESCC(C)Oc1nccc2cc(Br)ccc12.Clc1nccc2cc(Br)ccc12
InChIInChI=1S/C12H12BrNO.C9H5BrClN/c1-8(2)15-12-11-4-3-10(13)7-9(11)5-6-14-12;10-7-1-2-8-6(5-7)3-4-12-9(8)11/h3-8H,1-2H3;1-5H
InChIKeyULSYWRQCSUKVEY-UHFFFAOYSA-N
XLogP7.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline 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

N-methyl-1-propan-2-yloxyisoquinolin-6-amine
CID 82572571
1-propan-2-yloxyisoquinoline-6-carbonitrile
CID 154519195
6-bromo-1-methylisoquinoline
CID 74889121
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
7-bromo-1-methoxyisoquinoline
CID 67491611
(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol
CID 170614551
2-chloro-3-(2,4-dibromophenoxy)pyrazine
CID 64719536
1-(1-chloroisoquinolin-6-yl)ethanone
CID 119018146
CID 177308331
CID 177308331
5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 123341337
(6-bromoisoquinolin-1-yl)hydrazine
CID 82062983
4-bromo-2-methoxy-3-propan-2-yloxypyridine
CID 141302692

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline?
The IUPAC name of 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline (CID 161127425) is 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline.
What is the SMILES notation for 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline?
The canonical SMILES for 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline is CC(C)Oc1nccc2cc(Br)ccc12.Clc1nccc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline?
The InChIKey is ULSYWRQCSUKVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO.C9H5BrClN/c1-8(2)15-12-11-4-3-10(13)7-9(11)5-6-14-12;10-7-1-2-8-6(5-7)3-4-12-9(8)11/h3-8H,1-2H3;1-5H.
What are the key properties of 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline?
6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline has a molecular weight of 508.64 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline is sourced from PubChem (CID 161127425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).