4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile

C15H17NO3 — CID 79129238

IUPAC4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(C2(O)CCOCC2)CCOc2ccccc21
InChIInChI=1S/C15H17NO3/c16-11-14(15(17)6-8-18-9-7-15)5-10-19-13-4-2-1-3-12(13)14/h1-4,17H,5-10H2
InChIKeyQCDPBRFMAJOKDQ-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.77
Rot. Bonds1

About 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile

4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile (PubChem CID 79129238) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile
PubChem CID79129238
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(C2(O)CCOCC2)CCOc2ccccc21
InChIInChI=1S/C15H17NO3/c16-11-14(15(17)6-8-18-9-7-15)5-10-19-13-4-2-1-3-12(13)14/h1-4,17H,5-10H2
InChIKeyQCDPBRFMAJOKDQ-UHFFFAOYSA-N
XLogP1.77
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile (CID 79129238) is 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile is N#CC1(C2(O)CCOCC2)CCOc2ccccc21.
What is the InChIKey of 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is QCDPBRFMAJOKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c16-11-14(15(17)6-8-18-9-7-15)5-10-19-13-4-2-1-3-12(13)14/h1-4,17H,5-10H2.
What are the key properties of 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile?
4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 259.30 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 79129238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).