2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile

C12H8FN3O3 — CID 43778289

IUPAC2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H8FN3O3/c13-10-2-1-3-11(9(10)6-14)15-7-8-4-5-12(19-8)16(17)18/h1-5,15H,7H2
InChIKeyAIMTZZLOLTYNRM-UHFFFAOYSA-N
MW261.21 g/mol
LogP2.81
Rot. Bonds4

About 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile

2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile (PubChem CID 43778289) has the molecular formula C12H8FN3O3 and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile
PubChem CID43778289
Molecular FormulaC12H8FN3O3
Molecular Weight261.21 g/mol
Exact Mass261.05
IUPAC Name2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H8FN3O3/c13-10-2-1-3-11(9(10)6-14)15-7-8-4-5-12(19-8)16(17)18/h1-5,15H,7H2
InChIKeyAIMTZZLOLTYNRM-UHFFFAOYSA-N
XLogP2.81
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile
CID 43778297
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2,4-difluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43763852
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 62811041
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 79513730
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
2-fluoro-6-(1,2-oxazol-3-ylmethylamino)benzonitrile
CID 79492719
3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114421
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
N-[(5-nitrofuran-2-yl)methyl]-1H-indazol-7-amine
CID 43788098

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile (CID 43778289) is 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile is N#Cc1c(F)cccc1NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile?
The InChIKey is AIMTZZLOLTYNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3/c13-10-2-1-3-11(9(10)6-14)15-7-8-4-5-12(19-8)16(17)18/h1-5,15H,7H2.
What are the key properties of 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile?
2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile has a molecular weight of 261.21 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 43778289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).