2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C18H10Br2N4O4 — CID 170245564

IUPAC2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Br)c(Oc3cccc4c3CCO4)c(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H10Br2N4O4/c19-11-6-9(24-18(26)22-17(25)13(8-21)23-24)7-12(20)16(11)28-15-3-1-2-14-10(15)4-5-27-14/h1-3,6-7H,4-5H2,(H,22,25,26)
InChIKeyLFCRZWHJMGCYSQ-UHFFFAOYSA-N
MW506.11 g/mol
LogP3.04
Rot. Bonds3

About 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170245564) has the molecular formula C18H10Br2N4O4 and a molecular weight of 506.11 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID170245564
Molecular FormulaC18H10Br2N4O4
Molecular Weight506.11 g/mol
Exact Mass503.91
IUPAC Name2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Br)c(Oc3cccc4c3CCO4)c(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H10Br2N4O4/c19-11-6-9(24-18(26)22-17(25)13(8-21)23-24)7-12(20)16(11)28-15-3-1-2-14-10(15)4-5-27-14/h1-3,6-7H,4-5H2,(H,22,25,26)
InChIKeyLFCRZWHJMGCYSQ-UHFFFAOYSA-N
XLogP3.04
TPSA110.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.11
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 170245564) is 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Br)c(Oc3cccc4c3CCO4)c(Br)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is LFCRZWHJMGCYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2N4O4/c19-11-6-9(24-18(26)22-17(25)13(8-21)23-24)7-12(20)16(11)28-15-3-1-2-14-10(15)4-5-27-14/h1-3,6-7H,4-5H2,(H,22,25,26).
What are the key properties of 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 506.11 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(2,3-dihydro-1-benzofuran-4-yloxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170245564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).