2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

C19H18N2O4 — CID 121282575

IUPAC2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
SMILESN#Cc1cccc2c1OCC(c1cncc(C3(O)CCOCC3)c1)O2
InChIInChI=1S/C19H18N2O4/c20-9-13-2-1-3-16-18(13)24-12-17(25-16)14-8-15(11-21-10-14)19(22)4-6-23-7-5-19/h1-3,8,10-11,17,22H,4-7,12H2
InChIKeyLETRECNVFIUBQP-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.46
Rot. Bonds2

About 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (PubChem CID 121282575) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
PubChem CID121282575
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
SMILESN#Cc1cccc2c1OCC(c1cncc(C3(O)CCOCC3)c1)O2
InChIInChI=1S/C19H18N2O4/c20-9-13-2-1-3-16-18(13)24-12-17(25-16)14-8-15(11-21-10-14)19(22)4-6-23-7-5-19/h1-3,8,10-11,17,22H,4-7,12H2
InChIKeyLETRECNVFIUBQP-UHFFFAOYSA-N
XLogP2.46
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The IUPAC name of 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (CID 121282575) is 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.
What is the SMILES notation for 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The canonical SMILES for 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is N#Cc1cccc2c1OCC(c1cncc(C3(O)CCOCC3)c1)O2.
What is the InChIKey of 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The InChIKey is LETRECNVFIUBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c20-9-13-2-1-3-16-18(13)24-12-17(25-16)14-8-15(11-21-10-14)19(22)4-6-23-7-5-19/h1-3,8,10-11,17,22H,4-7,12H2.
What are the key properties of 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile has a molecular weight of 338.36 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is sourced from PubChem (CID 121282575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).