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

C18H16BrN3O3 — CID 660200

IUPAC2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile
SMILESCC(C)(C)C1=C(C#N)C(c2cc3c(cc2Br)OCO3)C(C#N)=C(N)O1
InChIInChI=1S/C18H16BrN3O3/c1-18(2,3)16-10(6-20)15(11(7-21)17(22)25-16)9-4-13-14(5-12(9)19)24-8-23-13/h4-5,15H,8,22H2,1-3H3
InChIKeyQVVAQOBOUZISFJ-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.81
Rot. Bonds1

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

2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile (PubChem CID 660200) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile
PubChem CID660200
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile
SMILESCC(C)(C)C1=C(C#N)C(c2cc3c(cc2Br)OCO3)C(C#N)=C(N)O1
InChIInChI=1S/C18H16BrN3O3/c1-18(2,3)16-10(6-20)15(11(7-21)17(22)25-16)9-4-13-14(5-12(9)19)24-8-23-13/h4-5,15H,8,22H2,1-3H3
InChIKeyQVVAQOBOUZISFJ-UHFFFAOYSA-N
XLogP3.81
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile (CID 660200) is 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile is CC(C)(C)C1=C(C#N)C(c2cc3c(cc2Br)OCO3)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile?
The InChIKey is QVVAQOBOUZISFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-18(2,3)16-10(6-20)15(11(7-21)17(22)25-16)9-4-13-14(5-12(9)19)24-8-23-13/h4-5,15H,8,22H2,1-3H3.
What are the key properties of 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile?
2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile has a molecular weight of 402.25 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 660200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).