3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile

C14H17NO3 — CID 114277457

IUPAC3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(CCOCCO)COc2ccccc2C1
InChIInChI=1S/C14H17NO3/c15-10-14(5-7-17-8-6-16)9-12-3-1-2-4-13(12)18-11-14/h1-4,16H,5-9,11H2
InChIKeyVGKOEPPLJWBTCM-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.53
Rot. Bonds5

About 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile

3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile (PubChem CID 114277457) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
PubChem CID114277457
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(CCOCCO)COc2ccccc2C1
InChIInChI=1S/C14H17NO3/c15-10-14(5-7-17-8-6-16)9-12-3-1-2-4-13(12)18-11-14/h1-4,16H,5-9,11H2
InChIKeyVGKOEPPLJWBTCM-UHFFFAOYSA-N
XLogP1.53
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 65407838
3-[2-(3-methylbutoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 65409378
3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile
CID 83261180
3-ethyl-2,4-dihydrochromene-3-carbonitrile
CID 65409375
3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile
CID 113474696
3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile
CID 65406884
3-[(2-methoxyphenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 65408987
3-bromo-2,4-dihydrochromene-3-carbonitrile
CID 131107497
3-(2-propoxyethyl)-2,4-dihydrochromen-3-amine
CID 106459398
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406904
2-(hydroxymethyl)-1,3-dihydroindene-2-carbonitrile
CID 79131493
3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 65408219

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile (CID 114277457) is 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile is N#CC1(CCOCCO)COc2ccccc2C1.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is VGKOEPPLJWBTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c15-10-14(5-7-17-8-6-16)9-12-3-1-2-4-13(12)18-11-14/h1-4,16H,5-9,11H2.
What are the key properties of 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 247.29 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 114277457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).