2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

C13H16ClNO — CID 122456666

IUPAC2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESClc1ccc2c(c1)CCO[C@H]2C1CCCN1
InChIInChI=1S/C13H16ClNO/c14-10-3-4-11-9(8-10)5-7-16-13(11)12-2-1-6-15-12/h3-4,8,12-13,15H,1-2,5-7H2/t12?,13-/m1/s1
InChIKeyLTNZCRWPWRQSSL-ZGTCLIOFSA-N
MW237.73 g/mol
LogP2.71
Rot. Bonds1

About 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (PubChem CID 122456666) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.

Molecular Properties

Compound Name2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
PubChem CID122456666
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESClc1ccc2c(c1)CCO[C@H]2C1CCCN1
InChIInChI=1S/C13H16ClNO/c14-10-3-4-11-9(8-10)5-7-16-13(11)12-2-1-6-15-12/h3-4,8,12-13,15H,1-2,5-7H2/t12?,13-/m1/s1
InChIKeyLTNZCRWPWRQSSL-ZGTCLIOFSA-N
XLogP2.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The IUPAC name of 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (CID 122456666) is 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.
What is the SMILES notation for 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The canonical SMILES for 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is Clc1ccc2c(c1)CCO[C@H]2C1CCCN1.
What is the InChIKey of 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The InChIKey is LTNZCRWPWRQSSL-ZGTCLIOFSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-10-3-4-11-9(8-10)5-7-16-13(11)12-2-1-6-15-12/h3-4,8,12-13,15H,1-2,5-7H2/t12?,13-/m1/s1.
What are the key properties of 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine has a molecular weight of 237.73 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is sourced from PubChem (CID 122456666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).