benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H16ClNO2 — CID 150043418

IUPACbenzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C17H16ClNO2/c18-16-8-4-7-14-9-10-19(11-15(14)16)17(20)21-12-13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyDJTREYRZRAYAEW-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.03
Rot. Bonds2

About benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 150043418) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID150043418
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Namebenzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C17H16ClNO2/c18-16-8-4-7-14-9-10-19(11-15(14)16)17(20)21-12-13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyDJTREYRZRAYAEW-UHFFFAOYSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 150043418) is benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2cccc(Cl)c2C1.
What is the InChIKey of benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DJTREYRZRAYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-16-8-4-7-14-9-10-19(11-15(14)16)17(20)21-12-13-5-2-1-3-6-13/h1-8H,9-12H2.
What are the key properties of benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 301.77 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 150043418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).