4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile

C12H13NO3 — CID 107150380

IUPAC4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile
SMILESN#CC1(OCCO)COCc2ccccc21
InChIInChI=1S/C12H13NO3/c13-8-12(16-6-5-14)9-15-7-10-3-1-2-4-11(10)12/h1-4,14H,5-7,9H2
InChIKeyXUGIVSFEXAZEKQ-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.94
Rot. Bonds3

About 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile

4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile (PubChem CID 107150380) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile
PubChem CID107150380
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile
SMILESN#CC1(OCCO)COCc2ccccc21
InChIInChI=1S/C12H13NO3/c13-8-12(16-6-5-14)9-15-7-10-3-1-2-4-11(10)12/h1-4,14H,5-7,9H2
InChIKeyXUGIVSFEXAZEKQ-UHFFFAOYSA-N
XLogP0.94
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid
CID 107150454
4-isocyanato-1,3-dihydroisochromene-4-carbonitrile
CID 107150442
spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile
CID 21437901
2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol
CID 107150396
4-(2-hydroxyethoxy)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile
CID 103376011
1-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 114277353
3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 114277457
[4-(2,2,2-trifluoroethylamino)-1,3-dihydroisochromen-4-yl]methanol
CID 107150102
(1R)-1-trimethylsilyloxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 11311149
2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide
CID 122622134
4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149818
[4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol
CID 107150118

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile?
The IUPAC name of 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile (CID 107150380) is 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile.
What is the SMILES notation for 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile?
The canonical SMILES for 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile is N#CC1(OCCO)COCc2ccccc21.
What is the InChIKey of 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile?
The InChIKey is XUGIVSFEXAZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c13-8-12(16-6-5-14)9-15-7-10-3-1-2-4-11(10)12/h1-4,14H,5-7,9H2.
What are the key properties of 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile?
4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile has a molecular weight of 219.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile is sourced from PubChem (CID 107150380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).