4-cyanatophthalic acid

C9H5NO5 — CID 139964459

IUPAC4-cyanatophthalic acid
SMILESN#COc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H5NO5/c10-4-15-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKeyHNBTTYKAPQSFBA-UHFFFAOYSA-N
MW207.14 g/mol
LogP0.94
Rot. Bonds3

About 4-cyanatophthalic acid

4-cyanatophthalic acid (PubChem CID 139964459) has the molecular formula C9H5NO5 and a molecular weight of 207.14 g/mol. Its IUPAC name is 4-cyanatophthalic acid.

Molecular Properties

Compound Name4-cyanatophthalic acid
PubChem CID139964459
Molecular FormulaC9H5NO5
Molecular Weight207.14 g/mol
Exact Mass207.02
IUPAC Name4-cyanatophthalic acid
SMILESN#COc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H5NO5/c10-4-15-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKeyHNBTTYKAPQSFBA-UHFFFAOYSA-N
XLogP0.94
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-cyanatonaphthalene-1-carboxylic acid
CID 139949432
4-(hydroxymethoxy)phthalic acid
CID 59987177
4-boronooxyphthalic acid
CID 142763487
[3-hydroxy-4-(hydroxycarbamoyl)phenyl] cyanate
CID 134488532
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-(methylaminooxy)phthalic acid
CID 174708715
2-cyanato-3-(4-cyanatophenyl)benzoic acid
CID 175477668
4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid
CID 23168447
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-hydroxyphthalic acid;hydrate
CID 171991193
4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
CID 67379167

Frequently Asked Questions

What is the IUPAC name of 4-cyanatophthalic acid?
The IUPAC name of 4-cyanatophthalic acid (CID 139964459) is 4-cyanatophthalic acid.
What is the SMILES notation for 4-cyanatophthalic acid?
The canonical SMILES for 4-cyanatophthalic acid is N#COc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-cyanatophthalic acid?
The InChIKey is HNBTTYKAPQSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO5/c10-4-15-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-3H,(H,11,12)(H,13,14).
What are the key properties of 4-cyanatophthalic acid?
4-cyanatophthalic acid has a molecular weight of 207.14 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanatophthalic acid is sourced from PubChem (CID 139964459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).