(1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile

C12H13NO2 — CID 69306499

IUPAC(1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCO[C@H]2CCO
InChIInChI=1S/C12H13NO2/c13-8-9-1-2-11-10(7-9)4-6-15-12(11)3-5-14/h1-2,7,12,14H,3-6H2/t12-/m0/s1
InChIKeyWRMJOIVEAHXNLG-LBPRGKRZSA-N
MW203.24 g/mol
LogP1.55
Rot. Bonds2

About (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile

(1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile (PubChem CID 69306499) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile.

Molecular Properties

Compound Name(1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile
PubChem CID69306499
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCO[C@H]2CCO
InChIInChI=1S/C12H13NO2/c13-8-9-1-2-11-10(7-9)4-6-15-12(11)3-5-14/h1-2,7,12,14H,3-6H2/t12-/m0/s1
InChIKeyWRMJOIVEAHXNLG-LBPRGKRZSA-N
XLogP1.55
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile?
The IUPAC name of (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile (CID 69306499) is (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile.
What is the SMILES notation for (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile?
The canonical SMILES for (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile is N#Cc1ccc2c(c1)CCO[C@H]2CCO.
What is the InChIKey of (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile?
The InChIKey is WRMJOIVEAHXNLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO2/c13-8-9-1-2-11-10(7-9)4-6-15-12(11)3-5-14/h1-2,7,12,14H,3-6H2/t12-/m0/s1.
What are the key properties of (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile?
(1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-hydroxyethyl)-3,4-dihydro-1H-isochromene-6-carbonitrile is sourced from PubChem (CID 69306499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).