4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile

C14H17NO3 — CID 103376405

IUPAC4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)OCCCO
InChIInChI=1S/C14H17NO3/c1-11-9-17-13-6-3-2-5-12(13)14(11,10-15)18-8-4-7-16/h2-3,5-6,11,16H,4,7-9H2,1H3
InChIKeyCRVWSYWBMCVACM-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.83
Rot. Bonds4

About 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile

4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile (PubChem CID 103376405) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile
PubChem CID103376405
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)OCCCO
InChIInChI=1S/C14H17NO3/c1-11-9-17-13-6-3-2-5-12(13)14(11,10-15)18-8-4-7-16/h2-3,5-6,11,16H,4,7-9H2,1H3
InChIKeyCRVWSYWBMCVACM-UHFFFAOYSA-N
XLogP1.83
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile (CID 103376405) is 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile is CC1COc2ccccc2C1(C#N)OCCCO.
What is the InChIKey of 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is CRVWSYWBMCVACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-9-17-13-6-3-2-5-12(13)14(11,10-15)18-8-4-7-16/h2-3,5-6,11,16H,4,7-9H2,1H3.
What are the key properties of 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile?
4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 247.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 103376405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).