butanedioic acid;2-fluorobenzonitrile

C11H10FNO4 — CID 162076408

IUPACbutanedioic acid;2-fluorobenzonitrile
SMILESN#Cc1ccccc1F.O=C(O)CCC(=O)O
InChIInChI=1S/C7H4FN.C4H6O4/c8-7-4-2-1-3-6(7)5-9;5-3(6)1-2-4(7)8/h1-4H;1-2H2,(H,5,6)(H,7,8)
InChIKeyZBTKUGOYNMHIJJ-UHFFFAOYSA-N
MW239.20 g/mol
LogP1.63
Rot. Bonds3

About butanedioic acid;2-fluorobenzonitrile

butanedioic acid;2-fluorobenzonitrile (PubChem CID 162076408) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is butanedioic acid;2-fluorobenzonitrile.

Molecular Properties

Compound Namebutanedioic acid;2-fluorobenzonitrile
PubChem CID162076408
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Namebutanedioic acid;2-fluorobenzonitrile
SMILESN#Cc1ccccc1F.O=C(O)CCC(=O)O
InChIInChI=1S/C7H4FN.C4H6O4/c8-7-4-2-1-3-6(7)5-9;5-3(6)1-2-4(7)8/h1-4H;1-2H2,(H,5,6)(H,7,8)
InChIKeyZBTKUGOYNMHIJJ-UHFFFAOYSA-N
XLogP1.63
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze butanedioic acid;2-fluorobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-fluorophenyl)propanoic acid
CID 2063866
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
3-(2-fluorophenyl)-1-phenylprop-2-yn-1-one
CID 134860458
diazene;ethane;2-fluorobenzonitrile;hydrate
CID 157275589
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
N-(2-cyanophenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954791
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
2-benzylsulfinyl-3-fluorobenzonitrile
CID 117058933
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-fluorobenzonitrile?
The IUPAC name of butanedioic acid;2-fluorobenzonitrile (CID 162076408) is butanedioic acid;2-fluorobenzonitrile.
What is the SMILES notation for butanedioic acid;2-fluorobenzonitrile?
The canonical SMILES for butanedioic acid;2-fluorobenzonitrile is N#Cc1ccccc1F.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-fluorobenzonitrile?
The InChIKey is ZBTKUGOYNMHIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FN.C4H6O4/c8-7-4-2-1-3-6(7)5-9;5-3(6)1-2-4(7)8/h1-4H;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-fluorobenzonitrile?
butanedioic acid;2-fluorobenzonitrile has a molecular weight of 239.20 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-fluorobenzonitrile is sourced from PubChem (CID 162076408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).