7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline

C11H13Cl2N — CID 21393811

IUPAC7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCCN1CCc2ccc(Cl)c(Cl)c2C1
InChIInChI=1S/C11H13Cl2N/c1-2-14-6-5-8-3-4-10(12)11(13)9(8)7-14/h3-4H,2,5-7H2,1H3
InChIKeyLDAIRIWUAAWPQN-UHFFFAOYSA-N
MW230.14 g/mol
LogP3.37
Rot. Bonds1

About 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline

7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 21393811) has the molecular formula C11H13Cl2N and a molecular weight of 230.14 g/mol. Its IUPAC name is 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline
PubChem CID21393811
Molecular FormulaC11H13Cl2N
Molecular Weight230.14 g/mol
Exact Mass229.04
IUPAC Name7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCCN1CCc2ccc(Cl)c(Cl)c2C1
InChIInChI=1S/C11H13Cl2N/c1-2-14-6-5-8-3-4-10(12)11(13)9(8)7-14/h3-4H,2,5-7H2,1H3
InChIKeyLDAIRIWUAAWPQN-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline (CID 21393811) is 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline is CCN1CCc2ccc(Cl)c(Cl)c2C1.
What is the InChIKey of 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LDAIRIWUAAWPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N/c1-2-14-6-5-8-3-4-10(12)11(13)9(8)7-14/h3-4H,2,5-7H2,1H3.
What are the key properties of 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline?
7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 230.14 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 21393811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).