6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline

C16H17ClN2O2 — CID 106542592

IUPAC6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESClCC1CCCN1c1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H17ClN2O2/c17-10-12-2-1-5-19(12)16-13-9-15-14(20-6-7-21-15)8-11(13)3-4-18-16/h3-4,8-9,12H,1-2,5-7,10H2
InChIKeyFISCMYVDONTLSZ-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.21
Rot. Bonds2

About 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline

6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 106542592) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID106542592
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESClCC1CCCN1c1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H17ClN2O2/c17-10-12-2-1-5-19(12)16-13-9-15-14(20-6-7-21-15)8-11(13)3-4-18-16/h3-4,8-9,12H,1-2,5-7,10H2
InChIKeyFISCMYVDONTLSZ-UHFFFAOYSA-N
XLogP3.21
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline (CID 106542592) is 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline is ClCC1CCCN1c1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is FISCMYVDONTLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-10-12-2-1-5-19(12)16-13-9-15-14(20-6-7-21-15)8-11(13)3-4-18-16/h3-4,8-9,12H,1-2,5-7,10H2.
What are the key properties of 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 304.78 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 106542592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).