4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile

C17H8N2O5 — CID 3426766

IUPAC4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile
SMILESN#Cc1c(N)c2c(c(-c3ccco3)c1-c1ccco1)C(=O)OC2=O
InChIInChI=1S/C17H8N2O5/c18-7-8-11(9-3-1-5-22-9)12(10-4-2-6-23-10)13-14(15(8)19)17(21)24-16(13)20/h1-6H,19H2
InChIKeyZGVBARQZWDAORD-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.97
Rot. Bonds2

About 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile

4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile (PubChem CID 3426766) has the molecular formula C17H8N2O5 and a molecular weight of 320.26 g/mol. Its IUPAC name is 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile
PubChem CID3426766
Molecular FormulaC17H8N2O5
Molecular Weight320.26 g/mol
Exact Mass320.04
IUPAC Name4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile
SMILESN#Cc1c(N)c2c(c(-c3ccco3)c1-c1ccco1)C(=O)OC2=O
InChIInChI=1S/C17H8N2O5/c18-7-8-11(9-3-1-5-22-9)12(10-4-2-6-23-10)13-14(15(8)19)17(21)24-16(13)20/h1-6H,19H2
InChIKeyZGVBARQZWDAORD-UHFFFAOYSA-N
XLogP2.97
TPSA119.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile?
The IUPAC name of 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile (CID 3426766) is 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile?
The canonical SMILES for 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile is N#Cc1c(N)c2c(c(-c3ccco3)c1-c1ccco1)C(=O)OC2=O.
What is the InChIKey of 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile?
The InChIKey is ZGVBARQZWDAORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N2O5/c18-7-8-11(9-3-1-5-22-9)12(10-4-2-6-23-10)13-14(15(8)19)17(21)24-16(13)20/h1-6H,19H2.
What are the key properties of 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile?
4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile has a molecular weight of 320.26 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 3426766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).