(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile

C16H12N2O2 — CID 6109259

IUPAC(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)c1ccccn1
InChIInChI=1S/C16H12N2O2/c17-11-13(14-3-1-2-6-18-14)9-12-4-5-15-16(10-12)20-8-7-19-15/h1-6,9-10H,7-8H2/b13-9+
InChIKeyKTGKYIXRSKLNLT-UKTHLTGXSA-N
MW264.28 g/mol
LogP2.92
Rot. Bonds2

About (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 6109259) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID6109259
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)c1ccccn1
InChIInChI=1S/C16H12N2O2/c17-11-13(14-3-1-2-6-18-14)9-12-4-5-15-16(10-12)20-8-7-19-15/h1-6,9-10H,7-8H2/b13-9+
InChIKeyKTGKYIXRSKLNLT-UKTHLTGXSA-N
XLogP2.92
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818
(Z)-2-pyridin-2-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 38864631
(E)-2-pyridin-2-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 18532722
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-2-carboxamide
CID 44507518
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 60583420
(Z)-2-pyridin-2-yl-3-thiophen-3-ylprop-2-enenitrile
CID 7911576
(E)-3-[3-(2-hydroxyethyl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 155123442
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
CID 17461536

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile (CID 6109259) is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile is N#C/C(=C\c1ccc2c(c1)OCCO2)c1ccccn1.
What is the InChIKey of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is KTGKYIXRSKLNLT-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H12N2O2/c17-11-13(14-3-1-2-6-18-14)9-12-4-5-15-16(10-12)20-8-7-19-15/h1-6,9-10H,7-8H2/b13-9+.
What are the key properties of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile?
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 264.28 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 6109259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).