ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate

C13H12BrNO3 — CID 155092531

IUPACethyl 7-(bromomethoxy)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCBr)cc2cn1
InChIInChI=1S/C13H12BrNO3/c1-2-17-13(16)12-6-9-3-4-11(18-8-14)5-10(9)7-15-12/h3-7H,2,8H2,1H3
InChIKeyRKANYYVIRKTSFP-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.14
Rot. Bonds4

About ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate

ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate (PubChem CID 155092531) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(bromomethoxy)isoquinoline-3-carboxylate
PubChem CID155092531
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Nameethyl 7-(bromomethoxy)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCBr)cc2cn1
InChIInChI=1S/C13H12BrNO3/c1-2-17-13(16)12-6-9-3-4-11(18-8-14)5-10(9)7-15-12/h3-7H,2,8H2,1H3
InChIKeyRKANYYVIRKTSFP-UHFFFAOYSA-N
XLogP3.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate (CID 155092531) is ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(OCBr)cc2cn1.
What is the InChIKey of ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate?
The InChIKey is RKANYYVIRKTSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-17-13(16)12-6-9-3-4-11(18-8-14)5-10(9)7-15-12/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate?
ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 155092531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).