ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate

C12H12ClNO2 — CID 146184837

IUPACethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)ccc2CN1
InChIInChI=1S/C12H12ClNO2/c1-2-16-12(15)11-6-9-5-10(13)4-3-8(9)7-14-11/h3-6,14H,2,7H2,1H3
InChIKeyCLKULBRAVJBJFL-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.35
Rot. Bonds2

About ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate

ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate (PubChem CID 146184837) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate
PubChem CID146184837
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Nameethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)ccc2CN1
InChIInChI=1S/C12H12ClNO2/c1-2-16-12(15)11-6-9-5-10(13)4-3-8(9)7-14-11/h3-6,14H,2,7H2,1H3
InChIKeyCLKULBRAVJBJFL-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate (CID 146184837) is ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate is CCOC(=O)C1=Cc2cc(Cl)ccc2CN1.
What is the InChIKey of ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate?
The InChIKey is CLKULBRAVJBJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-2-16-12(15)11-6-9-5-10(13)4-3-8(9)7-14-11/h3-6,14H,2,7H2,1H3.
What are the key properties of ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate?
ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate has a molecular weight of 237.69 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 146184837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).