3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile

C18H17NO2 — CID 114743649

IUPAC3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1cccc(C#N)c1)c1cccc2c1OCCC2
InChIInChI=1S/C18H17NO2/c1-18(20,15-8-2-5-13(11-15)12-19)16-9-3-6-14-7-4-10-21-17(14)16/h2-3,5-6,8-9,11,20H,4,7,10H2,1H3
InChIKeyHSSVJTRVFLHQKV-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.14
Rot. Bonds2

About 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile

3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile (PubChem CID 114743649) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile
PubChem CID114743649
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1cccc(C#N)c1)c1cccc2c1OCCC2
InChIInChI=1S/C18H17NO2/c1-18(20,15-8-2-5-13(11-15)12-19)16-9-3-6-14-7-4-10-21-17(14)16/h2-3,5-6,8-9,11,20H,4,7,10H2,1H3
InChIKeyHSSVJTRVFLHQKV-UHFFFAOYSA-N
XLogP3.14
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-chromen-8-yl)-1-(furan-3-yl)ethanol
CID 114743643
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
1-(3,4-dihydro-2H-chromen-8-yl)-1-piperidin-3-ylethanol
CID 114743230
1-(3,4-dihydro-2H-chromen-8-yl)-1-(5-fluoro-2-pyridinyl)ethanol
CID 114743705
1-amino-2-(3,4-dihydro-2H-chromen-8-yl)butan-2-ol
CID 114743669
3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile
CID 115481315
3-(3,4-dihydro-2H-chromen-8-yl)-3-methylbutan-1-amine
CID 114747537
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481286
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
1-(3,4-dihydro-2H-chromen-8-yl)-1-(2-methylphenyl)ethanamine
CID 114743820
3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 105393988
2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile
CID 22398540

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile (CID 114743649) is 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile is CC(O)(c1cccc(C#N)c1)c1cccc2c1OCCC2.
What is the InChIKey of 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile?
The InChIKey is HSSVJTRVFLHQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-18(20,15-8-2-5-13(11-15)12-19)16-9-3-6-14-7-4-10-21-17(14)16/h2-3,5-6,8-9,11,20H,4,7,10H2,1H3.
What are the key properties of 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile?
3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 114743649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).