7-bromo-1-chloro-5-fluoro-3-methylisoquinoline

C10H6BrClFN — CID 114517527

IUPAC7-bromo-1-chloro-5-fluoro-3-methylisoquinoline
SMILESCc1cc2c(F)cc(Br)cc2c(Cl)n1
InChIInChI=1S/C10H6BrClFN/c1-5-2-7-8(10(12)14-5)3-6(11)4-9(7)13/h2-4H,1H3
InChIKeyAWWDDBFABQCXGB-UHFFFAOYSA-N
MW274.52 g/mol
LogP4.10
Rot. Bonds

About 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline

7-bromo-1-chloro-5-fluoro-3-methylisoquinoline (PubChem CID 114517527) has the molecular formula C10H6BrClFN and a molecular weight of 274.52 g/mol. Its IUPAC name is 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline.

Molecular Properties

Compound Name7-bromo-1-chloro-5-fluoro-3-methylisoquinoline
PubChem CID114517527
Molecular FormulaC10H6BrClFN
Molecular Weight274.52 g/mol
Exact Mass272.94
IUPAC Name7-bromo-1-chloro-5-fluoro-3-methylisoquinoline
SMILESCc1cc2c(F)cc(Br)cc2c(Cl)n1
InChIInChI=1S/C10H6BrClFN/c1-5-2-7-8(10(12)14-5)3-6(11)4-9(7)13/h2-4H,1H3
InChIKeyAWWDDBFABQCXGB-UHFFFAOYSA-N
XLogP4.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,8-dibromo-4-chloro-2-methylsulfanylquinazoline
CID 114692809
6-bromo-4-chloro-2-(difluoromethyl)-8-fluoroquinazoline
CID 114590969
1,6-dichloro-5-fluoro-3-methyl-2,7-naphthyridine
CID 172607213
6-bromo-4-chloro-2-(2-chloro-4-methylphenyl)-8-fluoroquinazoline
CID 106860939
1,7-dichloro-3-methylisoquinoline
CID 21388033
6,8-dibromo-4-chloro-2-cyclopropylquinazoline
CID 106584417
5-bromo-1,3-difluoro-2-methoxybenzene
CID 2773287
6,8-dibromo-4-chloro-2-(2-methylphenyl)quinazoline
CID 63497501
7-bromo-2,3-dichloro-5-fluoroquinoxaline
CID 58475289
1-chloro-3,5-dimethylisoquinoline
CID 88921604
1,6-dichloro-3,5-dimethylisoquinoline
CID 114517523
6,8-dibromo-4-chloro-2-(5-chloro-2-methylphenyl)quinazoline
CID 82870561

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline?
The IUPAC name of 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline (CID 114517527) is 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline.
What is the SMILES notation for 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline?
The canonical SMILES for 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline is Cc1cc2c(F)cc(Br)cc2c(Cl)n1.
What is the InChIKey of 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline?
The InChIKey is AWWDDBFABQCXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClFN/c1-5-2-7-8(10(12)14-5)3-6(11)4-9(7)13/h2-4H,1H3.
What are the key properties of 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline?
7-bromo-1-chloro-5-fluoro-3-methylisoquinoline has a molecular weight of 274.52 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-chloro-5-fluoro-3-methylisoquinoline is sourced from PubChem (CID 114517527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).