3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile

C11H8N2O3 — CID 123634735

IUPAC3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2oc(N)c(O)c2O)c1
InChIInChI=1S/C11H8N2O3/c12-5-6-2-1-3-7(4-6)10-8(14)9(15)11(13)16-10/h1-4,14-15H,13H2
InChIKeyVMPDAJRMRRTICS-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.81
Rot. Bonds1

About 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile

3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile (PubChem CID 123634735) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile
PubChem CID123634735
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2oc(N)c(O)c2O)c1
InChIInChI=1S/C11H8N2O3/c12-5-6-2-1-3-7(4-6)10-8(14)9(15)11(13)16-10/h1-4,14-15H,13H2
InChIKeyVMPDAJRMRRTICS-UHFFFAOYSA-N
XLogP1.81
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5-(3-aminophenyl)furan-3,4-dicarbonitrile
CID 91735906
3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
CID 167329094
(3-cyanophenyl)-(diaminomethylidene)azanium
CID 139245630
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-(5-methylfuran-2-yl)benzonitrile
CID 4058362
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-(3-hydroxy-5-methylphenyl)benzonitrile
CID 53218798
3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
CID 114771083
3-(1-benzofuran-2-yl)benzonitrile
CID 12624585
3-(furan-2-yl)benzonitrile
CID 4163731
ethane;3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 144584571
3-(2-amino-4-fluorophenyl)benzonitrile
CID 107626378

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile?
The IUPAC name of 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile (CID 123634735) is 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile.
What is the SMILES notation for 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile?
The canonical SMILES for 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile is N#Cc1cccc(-c2oc(N)c(O)c2O)c1.
What is the InChIKey of 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile?
The InChIKey is VMPDAJRMRRTICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-5-6-2-1-3-7(4-6)10-8(14)9(15)11(13)16-10/h1-4,14-15H,13H2.
What are the key properties of 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile?
3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile has a molecular weight of 216.20 g/mol, XLogP of 1.81, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile is sourced from PubChem (CID 123634735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).