(2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone

C16H9BrClNO — CID 107996871

IUPAC(2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone
SMILESO=C(c1ccc(Cl)cc1Br)c1cccc2ccncc12
InChIInChI=1S/C16H9BrClNO/c17-15-8-11(18)4-5-13(15)16(20)12-3-1-2-10-6-7-19-9-14(10)12/h1-9H
InChIKeyFTLXPTYJWWMZJM-UHFFFAOYSA-N
MW346.61 g/mol
LogP4.88
Rot. Bonds2

About (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone

(2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone (PubChem CID 107996871) has the molecular formula C16H9BrClNO and a molecular weight of 346.61 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone
PubChem CID107996871
Molecular FormulaC16H9BrClNO
Molecular Weight346.61 g/mol
Exact Mass344.96
IUPAC Name(2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone
SMILESO=C(c1ccc(Cl)cc1Br)c1cccc2ccncc12
InChIInChI=1S/C16H9BrClNO/c17-15-8-11(18)4-5-13(15)16(20)12-3-1-2-10-6-7-19-9-14(10)12/h1-9H
InChIKeyFTLXPTYJWWMZJM-UHFFFAOYSA-N
XLogP4.88
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-chlorophenyl)-isoquinolin-8-ylmethanone
CID 103133962
(5-bromo-2-fluorophenyl)-isoquinolin-8-ylmethanone
CID 103134060
(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
(2-bromo-4-chlorophenyl)-(4-methyl-3-pyridinyl)methanone
CID 107996490
(5-bromo-2-methylphenyl)-isoquinolin-8-ylmethanone
CID 103133974
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
2-bromo-5-chloro-N-isoquinolin-8-ylbenzamide
CID 103747527
4-chloro-2-isoquinolin-8-ylbenzoic acid
CID 107989947
(3-ethyl-4-pyridinyl)-isoquinolin-8-ylmethanone
CID 103143365
(2-bromo-4-chlorophenyl)-(2-fluorophenyl)methanone
CID 107996260
(2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone
CID 103133497
isoquinoline-8-carboxylate
CID 86306452

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone (CID 107996871) is (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone is O=C(c1ccc(Cl)cc1Br)c1cccc2ccncc12.
What is the InChIKey of (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone?
The InChIKey is FTLXPTYJWWMZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClNO/c17-15-8-11(18)4-5-13(15)16(20)12-3-1-2-10-6-7-19-9-14(10)12/h1-9H.
What are the key properties of (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone?
(2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone has a molecular weight of 346.61 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone is sourced from PubChem (CID 107996871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).