5-carbonocyanidoylbenzene-1,3-dicarboxylic acid

C10H5NO5 — CID 166846942

IUPAC5-carbonocyanidoylbenzene-1,3-dicarboxylic acid
SMILESN#CC(=O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C10H5NO5/c11-4-8(12)5-1-6(9(13)14)3-7(2-5)10(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKeyZDNGJTGVOZPSEG-UHFFFAOYSA-N
MW219.15 g/mol
LogP0.79
Rot. Bonds3

About 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid

5-carbonocyanidoylbenzene-1,3-dicarboxylic acid (PubChem CID 166846942) has the molecular formula C10H5NO5 and a molecular weight of 219.15 g/mol. Its IUPAC name is 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-carbonocyanidoylbenzene-1,3-dicarboxylic acid
PubChem CID166846942
Molecular FormulaC10H5NO5
Molecular Weight219.15 g/mol
Exact Mass219.02
IUPAC Name5-carbonocyanidoylbenzene-1,3-dicarboxylic acid
SMILESN#CC(=O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C10H5NO5/c11-4-8(12)5-1-6(9(13)14)3-7(2-5)10(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKeyZDNGJTGVOZPSEG-UHFFFAOYSA-N
XLogP0.79
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
(3-acetyloxy-5-carbonocyanidoylphenyl) acetate
CID 154086900
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710

Frequently Asked Questions

What is the IUPAC name of 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid (CID 166846942) is 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid is N#CC(=O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid?
The InChIKey is ZDNGJTGVOZPSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO5/c11-4-8(12)5-1-6(9(13)14)3-7(2-5)10(15)16/h1-3H,(H,13,14)(H,15,16).
What are the key properties of 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid?
5-carbonocyanidoylbenzene-1,3-dicarboxylic acid has a molecular weight of 219.15 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbonocyanidoylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 166846942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).