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

C11H5N3O5 — CID 85365721

IUPAC2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
SMILESN#CC(C(=O)O)=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H5N3O5/c12-4-7(11(16)17)9-6-3-5(14(18)19)1-2-8(6)13-10(9)15/h1-3H,(H,13,15)(H,16,17)
InChIKeyVWJQMMQHMJUQMU-UHFFFAOYSA-N
MW259.18 g/mol
LogP0.91
Rot. Bonds2

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

2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid (PubChem CID 85365721) has the molecular formula C11H5N3O5 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
PubChem CID85365721
Molecular FormulaC11H5N3O5
Molecular Weight259.18 g/mol
Exact Mass259.02
IUPAC Name2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
SMILESN#CC(C(=O)O)=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H5N3O5/c12-4-7(11(16)17)9-6-3-5(14(18)19)1-2-8(6)13-10(9)15/h1-3H,(H,13,15)(H,16,17)
InChIKeyVWJQMMQHMJUQMU-UHFFFAOYSA-N
XLogP0.91
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid?
The IUPAC name of 2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid (CID 85365721) is 2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid.
What is the SMILES notation for 2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid?
The canonical SMILES for 2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid is N#CC(C(=O)O)=C1C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid?
The InChIKey is VWJQMMQHMJUQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O5/c12-4-7(11(16)17)9-6-3-5(14(18)19)1-2-8(6)13-10(9)15/h1-3H,(H,13,15)(H,16,17).
What are the key properties of 2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid?
2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid has a molecular weight of 259.18 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid is sourced from PubChem (CID 85365721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).