7-bromo-3-chloro-1-phenylmethoxyisoquinoline

C16H11BrClNO — CID 86677086

IUPAC7-bromo-3-chloro-1-phenylmethoxyisoquinoline
SMILESClc1cc2ccc(Br)cc2c(OCc2ccccc2)n1
InChIInChI=1S/C16H11BrClNO/c17-13-7-6-12-8-15(18)19-16(14(12)9-13)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeySPUHCBQJHBHEMP-UHFFFAOYSA-N
MW348.63 g/mol
LogP5.23
Rot. Bonds3

About 7-bromo-3-chloro-1-phenylmethoxyisoquinoline

7-bromo-3-chloro-1-phenylmethoxyisoquinoline (PubChem CID 86677086) has the molecular formula C16H11BrClNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 7-bromo-3-chloro-1-phenylmethoxyisoquinoline.

Molecular Properties

Compound Name7-bromo-3-chloro-1-phenylmethoxyisoquinoline
PubChem CID86677086
Molecular FormulaC16H11BrClNO
Molecular Weight348.63 g/mol
Exact Mass346.97
IUPAC Name7-bromo-3-chloro-1-phenylmethoxyisoquinoline
SMILESClc1cc2ccc(Br)cc2c(OCc2ccccc2)n1
InChIInChI=1S/C16H11BrClNO/c17-13-7-6-12-8-15(18)19-16(14(12)9-13)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeySPUHCBQJHBHEMP-UHFFFAOYSA-N
XLogP5.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.63
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-phenylmethoxyisoquinoline
CID 86710700
2-bromo-5-chloro-3-phenylmethoxypyrazine
CID 121218855
2-bromo-6-phenylmethoxynaphthalene
CID 640595
6-chloro-4-phenylmethoxy-1H-imidazo[4,5-c]pyridine
CID 22340732
6-chloro-1-methyl-4-phenylmethoxyimidazo[4,5-c]pyridine
CID 20820677
2-[(3-bromophenyl)methoxy]-3-chloro-5,6-dimethylpyrazine
CID 82824481
7-chloro-3-methyl-2-phenylmethoxy-1,8-naphthyridine
CID 21073267
(3,5-dichloro-6-phenylmethoxy-2-pyridinyl)hydrazine
CID 102762715
2-[(3-bromophenyl)methoxy]-6-chloro-3-nitropyridine
CID 82823985
3-benzyl-6-bromo-4-chloro-2-methoxyquinoline
CID 59766854
6-bromo-8-methoxy-4-phenylmethoxyquinoline
CID 178032922
1-[(3-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
CID 106769651

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-chloro-1-phenylmethoxyisoquinoline?
The IUPAC name of 7-bromo-3-chloro-1-phenylmethoxyisoquinoline (CID 86677086) is 7-bromo-3-chloro-1-phenylmethoxyisoquinoline.
What is the SMILES notation for 7-bromo-3-chloro-1-phenylmethoxyisoquinoline?
The canonical SMILES for 7-bromo-3-chloro-1-phenylmethoxyisoquinoline is Clc1cc2ccc(Br)cc2c(OCc2ccccc2)n1.
What is the InChIKey of 7-bromo-3-chloro-1-phenylmethoxyisoquinoline?
The InChIKey is SPUHCBQJHBHEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO/c17-13-7-6-12-8-15(18)19-16(14(12)9-13)20-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 7-bromo-3-chloro-1-phenylmethoxyisoquinoline?
7-bromo-3-chloro-1-phenylmethoxyisoquinoline has a molecular weight of 348.63 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-chloro-1-phenylmethoxyisoquinoline is sourced from PubChem (CID 86677086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).