2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline

C12H15NO — CID 16784531

IUPAC2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CC1CO1)C2
InChIInChI=1S/C12H15NO/c1-2-4-11-7-13(8-12-9-14-12)6-5-10(11)3-1/h1-4,12H,5-9H2
InChIKeyOBDIDGKANKNXDV-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.44
Rot. Bonds2

About 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline

2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 16784531) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID16784531
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CC1CO1)C2
InChIInChI=1S/C12H15NO/c1-2-4-11-7-13(8-12-9-14-12)6-5-10(11)3-1/h1-4,12H,5-9H2
InChIKeyOBDIDGKANKNXDV-UHFFFAOYSA-N
XLogP1.44
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 16784531) is 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(CC1CO1)C2.
What is the InChIKey of 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is OBDIDGKANKNXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-4-11-7-13(8-12-9-14-12)6-5-10(11)3-1/h1-4,12H,5-9H2.
What are the key properties of 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline?
2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 189.26 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 16784531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).