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

CID 171092
CID 171092
CID 18327116
CID 18327116
CID 2729308
CID 2729308
CID 591520
CID 591520
CID 2794816
CID 2794816
CID 11206617
CID 11206617
CID 13616455
CID 13616455
CID 3707243
CID 3707243
CID 7309334
CID 7309334
CID 180501
CID 180501
CID 3068344
CID 3068344
CID 168292823
CID 168292823

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).