3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline

C16H12BrClN2O — CID 166502655

IUPAC3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline
SMILESCOc1cc2cnccc2cc1-c1c(N)cc(Cl)cc1Br
InChIInChI=1S/C16H12BrClN2O/c1-21-15-5-10-8-20-3-2-9(10)4-12(15)16-13(17)6-11(18)7-14(16)19/h2-8H,19H2,1H3
InChIKeyABUVPPXOXDHTJM-UHFFFAOYSA-N
MW363.64 g/mol
LogP4.91
Rot. Bonds2

About 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline

3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline (PubChem CID 166502655) has the molecular formula C16H12BrClN2O and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline
PubChem CID166502655
Molecular FormulaC16H12BrClN2O
Molecular Weight363.64 g/mol
Exact Mass361.98
IUPAC Name3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline
SMILESCOc1cc2cnccc2cc1-c1c(N)cc(Cl)cc1Br
InChIInChI=1S/C16H12BrClN2O/c1-21-15-5-10-8-20-3-2-9(10)4-12(15)16-13(17)6-11(18)7-14(16)19/h2-8H,19H2,1H3
InChIKeyABUVPPXOXDHTJM-UHFFFAOYSA-N
XLogP4.91
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline (CID 166502655) is 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline is COc1cc2cnccc2cc1-c1c(N)cc(Cl)cc1Br.
What is the InChIKey of 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline?
The InChIKey is ABUVPPXOXDHTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O/c1-21-15-5-10-8-20-3-2-9(10)4-12(15)16-13(17)6-11(18)7-14(16)19/h2-8H,19H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline?
3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline has a molecular weight of 363.64 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(7-methoxyisoquinolin-6-yl)aniline is sourced from PubChem (CID 166502655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).