2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile

C20H13N3O3 — CID 666385

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(c2ccccc2)=C(C#N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H13N3O3/c21-9-14-18(13-6-7-16-17(8-13)25-11-24-16)15(10-22)20(23)26-19(14)12-4-2-1-3-5-12/h1-8,18H,11,23H2
InChIKeyNKIMFXDEADKZNG-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.16
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile (PubChem CID 666385) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
PubChem CID666385
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(c2ccccc2)=C(C#N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H13N3O3/c21-9-14-18(13-6-7-16-17(8-13)25-11-24-16)15(10-22)20(23)26-19(14)12-4-2-1-3-5-12/h1-8,18H,11,23H2
InChIKeyNKIMFXDEADKZNG-UHFFFAOYSA-N
XLogP3.16
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_C(7)', 'substructure': 'N/A'}

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Related Compounds

Benzo-1,3-dioxole-5-carbonitrile
CID 78136
2-(1,3-Benzodioxol-5-ylmethylene)propanedinitrile
CID 18091
6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 56951977
3,4-(Methylenedioxy)phenylacetonitrile
CID 78178
3,4-Methylenedioxy-alpha-(para-tolyl)-cinnamonitrile
CID 304949
Allyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 534382
6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 9947300
2-amino-5,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 22395315
2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 22395321
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828627
2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 2768486
5-(2-1H-indenyl)-1,3-benzodioxole
CID 44424411

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile (CID 666385) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile is N#CC1=C(N)OC(c2ccccc2)=C(C#N)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile?
The InChIKey is NKIMFXDEADKZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c21-9-14-18(13-6-7-16-17(8-13)25-11-24-16)15(10-22)20(23)26-19(14)12-4-2-1-3-5-12/h1-8,18H,11,23H2.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile has a molecular weight of 343.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 666385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).