2-propoxyethyl 1-chloroisoquinoline-3-carboxylate

C15H16ClNO3 — CID 63840321

IUPAC2-propoxyethyl 1-chloroisoquinoline-3-carboxylate
SMILESCCCOCCOC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H16ClNO3/c1-2-7-19-8-9-20-15(18)13-10-11-5-3-4-6-12(11)14(16)17-13/h3-6,10H,2,7-9H2,1H3
InChIKeyQABFKFBJOLQFBA-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.47
Rot. Bonds6

About 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate

2-propoxyethyl 1-chloroisoquinoline-3-carboxylate (PubChem CID 63840321) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl 1-chloroisoquinoline-3-carboxylate
PubChem CID63840321
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name2-propoxyethyl 1-chloroisoquinoline-3-carboxylate
SMILESCCCOCCOC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H16ClNO3/c1-2-7-19-8-9-20-15(18)13-10-11-5-3-4-6-12(11)14(16)17-13/h3-6,10H,2,7-9H2,1H3
InChIKeyQABFKFBJOLQFBA-UHFFFAOYSA-N
XLogP3.47
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.47
H-Bond Donors ≤ 50
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

2-propoxyethyl anthracene-9-carboxylate
CID 86199632
propyl cinnoline-3-carboxylate
CID 142670982
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
propyl isoquinoline-3-carboxylate
CID 162715167
2-propoxyethyl 3-chlorobenzoate
CID 71145499
ethyl 1-chloro-2,6-naphthyridine-3-carboxylate
CID 166806607
oxetan-3-yl 1-chloroisoquinoline-3-carboxylate
CID 102608480
N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide
CID 43343375
1-chloro-3-propylisoquinoline
CID 119093749
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
2-butoxyethyl phenanthrene-4-carboxylate
CID 86199783

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate?
The IUPAC name of 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate (CID 63840321) is 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate.
What is the SMILES notation for 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate?
The canonical SMILES for 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate is CCCOCCOC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate?
The InChIKey is QABFKFBJOLQFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-2-7-19-8-9-20-15(18)13-10-11-5-3-4-6-12(11)14(16)17-13/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate?
2-propoxyethyl 1-chloroisoquinoline-3-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 1-chloroisoquinoline-3-carboxylate is sourced from PubChem (CID 63840321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).