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

C18H17N3O3 — CID 660213

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile
SMILESCC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1
InChIInChI=1S/C18H17N3O3/c1-18(2,3)16-11(7-19)15(12(8-20)17(21)24-16)10-4-5-13-14(6-10)23-9-22-13/h4-6,15H,9,21H2,1-3H3
InChIKeyVJJWXBKIMGKWRF-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.05
Rot. Bonds1

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

2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile (PubChem CID 660213) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile
PubChem CID660213
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile
SMILESCC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1
InChIInChI=1S/C18H17N3O3/c1-18(2,3)16-11(7-19)15(12(8-20)17(21)24-16)10-4-5-13-14(6-10)23-9-22-13/h4-6,15H,9,21H2,1-3H3
InChIKeyVJJWXBKIMGKWRF-UHFFFAOYSA-N
XLogP3.05
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile
CID 660200
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
2-amino-4-(1,3-benzodioxol-5-yl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
CID 666385

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile (CID 660213) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile is CC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile?
The InChIKey is VJJWXBKIMGKWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-18(2,3)16-11(7-19)15(12(8-20)17(21)24-16)10-4-5-13-14(6-10)23-9-22-13/h4-6,15H,9,21H2,1-3H3.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile has a molecular weight of 323.35 g/mol, XLogP of 3.05, 1 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-tert-butyl-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 660213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).