3-cyanatonaphthalene-2,6-dicarboxylic acid

C13H7NO5 — CID 139964467

IUPAC3-cyanatonaphthalene-2,6-dicarboxylic acid
SMILESN#COc1cc2cc(C(=O)O)ccc2cc1C(=O)O
InChIInChI=1S/C13H7NO5/c14-6-19-11-5-9-3-8(12(15)16)2-1-7(9)4-10(11)13(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyQABNMIWAZFUDBE-UHFFFAOYSA-N
MW257.20 g/mol
LogP2.10
Rot. Bonds3

About 3-cyanatonaphthalene-2,6-dicarboxylic acid

3-cyanatonaphthalene-2,6-dicarboxylic acid (PubChem CID 139964467) has the molecular formula C13H7NO5 and a molecular weight of 257.20 g/mol. Its IUPAC name is 3-cyanatonaphthalene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3-cyanatonaphthalene-2,6-dicarboxylic acid
PubChem CID139964467
Molecular FormulaC13H7NO5
Molecular Weight257.20 g/mol
Exact Mass257.03
IUPAC Name3-cyanatonaphthalene-2,6-dicarboxylic acid
SMILESN#COc1cc2cc(C(=O)O)ccc2cc1C(=O)O
InChIInChI=1S/C13H7NO5/c14-6-19-11-5-9-3-8(12(15)16)2-1-7(9)4-10(11)13(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyQABNMIWAZFUDBE-UHFFFAOYSA-N
XLogP2.10
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 52.10
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

4-cyanatonaphthalene-2,6-dicarboxylic acid
CID 139964498
5-cyanatonaphthalene-2-carboxylic acid
CID 139949394
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
hexacene-2-carboxylic acid
CID 87430666
anthracene-1,2,3,7-tetracarboxylic acid
CID 57259844
4-cyanatophthalic acid
CID 139964459
naphthalene-2-carboxylic acid
CID 175967775

Frequently Asked Questions

What is the IUPAC name of 3-cyanatonaphthalene-2,6-dicarboxylic acid?
The IUPAC name of 3-cyanatonaphthalene-2,6-dicarboxylic acid (CID 139964467) is 3-cyanatonaphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for 3-cyanatonaphthalene-2,6-dicarboxylic acid?
The canonical SMILES for 3-cyanatonaphthalene-2,6-dicarboxylic acid is N#COc1cc2cc(C(=O)O)ccc2cc1C(=O)O.
What is the InChIKey of 3-cyanatonaphthalene-2,6-dicarboxylic acid?
The InChIKey is QABNMIWAZFUDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO5/c14-6-19-11-5-9-3-8(12(15)16)2-1-7(9)4-10(11)13(17)18/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 3-cyanatonaphthalene-2,6-dicarboxylic acid?
3-cyanatonaphthalene-2,6-dicarboxylic acid has a molecular weight of 257.20 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanatonaphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 139964467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).