5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid

C13H9N3O5 — CID 104608559

IUPAC5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C13H9N3O5/c14-5-8-3-10(16(19)20)1-2-12(8)15-6-11-4-9(7-21-11)13(17)18/h1-4,7,15H,6H2,(H,17,18)
InChIKeyBMIRUXZBVZQWMP-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.37
Rot. Bonds5

About 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid

5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid (PubChem CID 104608559) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
PubChem CID104608559
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C13H9N3O5/c14-5-8-3-10(16(19)20)1-2-12(8)15-6-11-4-9(7-21-11)13(17)18/h1-4,7,15H,6H2,(H,17,18)
InChIKeyBMIRUXZBVZQWMP-UHFFFAOYSA-N
XLogP2.37
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608316
5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid
CID 104608453
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide
CID 46405263
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62269040
5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 62267622

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid (CID 104608559) is 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid is N#Cc1cc([N+](=O)[O-])ccc1NCc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is BMIRUXZBVZQWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c14-5-8-3-10(16(19)20)1-2-12(8)15-6-11-4-9(7-21-11)13(17)18/h1-4,7,15H,6H2,(H,17,18).
What are the key properties of 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid?
5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 287.23 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).