butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate

C14H13BrClNO3 — CID 86014573

IUPACbutyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2cc(Br)ccc2c1O
InChIInChI=1S/C14H13BrClNO3/c1-2-3-6-20-14(19)11-12(18)9-5-4-8(15)7-10(9)13(16)17-11/h4-5,7,18H,2-3,6H2,1H3
InChIKeyRBQCDMVTZGBPQT-UHFFFAOYSA-N
MW358.62 g/mol
LogP4.31
Rot. Bonds4

About butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate

butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate (PubChem CID 86014573) has the molecular formula C14H13BrClNO3 and a molecular weight of 358.62 g/mol. Its IUPAC name is butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
PubChem CID86014573
Molecular FormulaC14H13BrClNO3
Molecular Weight358.62 g/mol
Exact Mass356.98
IUPAC Namebutyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2cc(Br)ccc2c1O
InChIInChI=1S/C14H13BrClNO3/c1-2-3-6-20-14(19)11-12(18)9-5-4-8(15)7-10(9)13(16)17-11/h4-5,7,18H,2-3,6H2,1H3
InChIKeyRBQCDMVTZGBPQT-UHFFFAOYSA-N
XLogP4.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
butyl 1-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120268
butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
CID 87318571
butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
CID 86014617
butyl 4-hydroxy-2,7-dimethylthieno[2,3-c]pyridine-5-carboxylate
CID 67234395
butyl 4-hydroxy-7-methylthieno[2,3-c]pyridine-5-carboxylate
CID 67233759
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
CID 156786187

Frequently Asked Questions

What is the IUPAC name of butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate (CID 86014573) is butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(Cl)c2cc(Br)ccc2c1O.
What is the InChIKey of butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate?
The InChIKey is RBQCDMVTZGBPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3/c1-2-3-6-20-14(19)11-12(18)9-5-4-8(15)7-10(9)13(16)17-11/h4-5,7,18H,2-3,6H2,1H3.
What are the key properties of butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate?
butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate has a molecular weight of 358.62 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 86014573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).