2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid

C11H5FN2O3 — CID 57367546

IUPAC2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid
SMILESN#CC(C(=O)O)=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C11H5FN2O3/c12-5-1-2-8-6(3-5)9(10(15)14-8)7(4-13)11(16)17/h1-3H,(H,14,15)(H,16,17)
InChIKeyFCASRBCCLMKIIF-UHFFFAOYSA-N
MW232.17 g/mol
LogP1.14
Rot. Bonds1

About 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid

2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid (PubChem CID 57367546) has the molecular formula C11H5FN2O3 and a molecular weight of 232.17 g/mol. Its IUPAC name is 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid
PubChem CID57367546
Molecular FormulaC11H5FN2O3
Molecular Weight232.17 g/mol
Exact Mass232.03
IUPAC Name2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid
SMILESN#CC(C(=O)O)=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C11H5FN2O3/c12-5-1-2-8-6(3-5)9(10(15)14-8)7(4-13)11(16)17/h1-3H,(H,14,15)(H,16,17)
InChIKeyFCASRBCCLMKIIF-UHFFFAOYSA-N
XLogP1.14
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
CID 85365721
2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid
CID 69024883
(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
CID 6069069
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide
CID 44713865
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyano-N-phenylacetamide
CID 44713861
ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
CID 21159980
3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile
CID 4031439
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
CID 3374314
(Z,5Z)-5-(4-fluorophenyl)-3-methylsulfanyl-5-(2-oxo-1H-indol-3-ylidene)pent-2-enenitrile
CID 71724048
3-benzylidene-5-fluoro-1H-indol-2-one
CID 4245425
5-fluoro-3-methoxyimino-1H-indol-2-one
CID 137234814

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid?
The IUPAC name of 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid (CID 57367546) is 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid.
What is the SMILES notation for 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid?
The canonical SMILES for 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid is N#CC(C(=O)O)=C1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid?
The InChIKey is FCASRBCCLMKIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5FN2O3/c12-5-1-2-8-6(3-5)9(10(15)14-8)7(4-13)11(16)17/h1-3H,(H,14,15)(H,16,17).
What are the key properties of 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid?
2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid has a molecular weight of 232.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetic acid is sourced from PubChem (CID 57367546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).