4-[amino(fluoro)amino]benzonitrile;oxalic acid

C9H8FN3O4 — CID 175316282

IUPAC4-[amino(fluoro)amino]benzonitrile;oxalic acid
SMILESN#Cc1ccc(N(N)F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C7H6FN3.C2H2O4/c8-11(10)7-3-1-6(5-9)2-4-7;3-1(4)2(5)6/h1-4H,10H2;(H,3,4)(H,5,6)
InChIKeyIRVPCFXOIJMZLN-UHFFFAOYSA-N
MW241.18 g/mol
LogP0.28
Rot. Bonds1

About 4-[amino(fluoro)amino]benzonitrile;oxalic acid

4-[amino(fluoro)amino]benzonitrile;oxalic acid (PubChem CID 175316282) has the molecular formula C9H8FN3O4 and a molecular weight of 241.18 g/mol. Its IUPAC name is 4-[amino(fluoro)amino]benzonitrile;oxalic acid.

Molecular Properties

Compound Name4-[amino(fluoro)amino]benzonitrile;oxalic acid
PubChem CID175316282
Molecular FormulaC9H8FN3O4
Molecular Weight241.18 g/mol
Exact Mass241.05
IUPAC Name4-[amino(fluoro)amino]benzonitrile;oxalic acid
SMILESN#Cc1ccc(N(N)F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C7H6FN3.C2H2O4/c8-11(10)7-3-1-6(5-9)2-4-7;3-1(4)2(5)6/h1-4H,10H2;(H,3,4)(H,5,6)
InChIKeyIRVPCFXOIJMZLN-UHFFFAOYSA-N
XLogP0.28
TPSA127.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
2-(4-cyano-N-methylanilino)-2-methylpropanoic acid
CID 62819086
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661
azane;benzene-1,4-dicarbonitrile
CID 174336566
2-amino-3-(4-cyano-N-methylanilino)propanoic acid
CID 65475959
N',N'-bis(4-cyanophenyl)pentanediamide
CID 68500230
2-amino-N-(4-cyanophenyl)-N,2-dimethylpropanamide
CID 62983360
1-(4-cyanophenyl)-1-cyclopentylurea
CID 90850175
2-[4-cyano-N-(2-hydroxyethyl)anilino]acetic acid
CID 139756178
N-(4-cyanophenyl)methanesulfonohydrazide
CID 163198401
1-amino-N-(4-cyanophenyl)-N-methylcyclopropane-1-carboxamide
CID 65464094
N-tert-butyl-N-(4-cyanophenyl)carbamate
CID 155885638

Frequently Asked Questions

What is the IUPAC name of 4-[amino(fluoro)amino]benzonitrile;oxalic acid?
The IUPAC name of 4-[amino(fluoro)amino]benzonitrile;oxalic acid (CID 175316282) is 4-[amino(fluoro)amino]benzonitrile;oxalic acid.
What is the SMILES notation for 4-[amino(fluoro)amino]benzonitrile;oxalic acid?
The canonical SMILES for 4-[amino(fluoro)amino]benzonitrile;oxalic acid is N#Cc1ccc(N(N)F)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[amino(fluoro)amino]benzonitrile;oxalic acid?
The InChIKey is IRVPCFXOIJMZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN3.C2H2O4/c8-11(10)7-3-1-6(5-9)2-4-7;3-1(4)2(5)6/h1-4H,10H2;(H,3,4)(H,5,6).
What are the key properties of 4-[amino(fluoro)amino]benzonitrile;oxalic acid?
4-[amino(fluoro)amino]benzonitrile;oxalic acid has a molecular weight of 241.18 g/mol, XLogP of 0.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(fluoro)amino]benzonitrile;oxalic acid is sourced from PubChem (CID 175316282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).