5-cyanatonaphthalene-2-carboxylic acid

C12H7NO3 — CID 139949394

IUPAC5-cyanatonaphthalene-2-carboxylic acid
SMILESN#COc1cccc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H7NO3/c13-7-16-11-3-1-2-8-6-9(12(14)15)4-5-10(8)11/h1-6H,(H,14,15)
InChIKeyZWPTZUMROCQMNM-UHFFFAOYSA-N
MW213.19 g/mol
LogP2.40
Rot. Bonds2

About 5-cyanatonaphthalene-2-carboxylic acid

5-cyanatonaphthalene-2-carboxylic acid (PubChem CID 139949394) has the molecular formula C12H7NO3 and a molecular weight of 213.19 g/mol. Its IUPAC name is 5-cyanatonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-cyanatonaphthalene-2-carboxylic acid
PubChem CID139949394
Molecular FormulaC12H7NO3
Molecular Weight213.19 g/mol
Exact Mass213.04
IUPAC Name5-cyanatonaphthalene-2-carboxylic acid
SMILESN#COc1cccc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H7NO3/c13-7-16-11-3-1-2-8-6-9(12(14)15)4-5-10(8)11/h1-6H,(H,14,15)
InChIKeyZWPTZUMROCQMNM-UHFFFAOYSA-N
XLogP2.40
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-cyanatonaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyanatonaphthalene-2-carboxylic acid?
The IUPAC name of 5-cyanatonaphthalene-2-carboxylic acid (CID 139949394) is 5-cyanatonaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-cyanatonaphthalene-2-carboxylic acid?
The canonical SMILES for 5-cyanatonaphthalene-2-carboxylic acid is N#COc1cccc2cc(C(=O)O)ccc12.
What is the InChIKey of 5-cyanatonaphthalene-2-carboxylic acid?
The InChIKey is ZWPTZUMROCQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3/c13-7-16-11-3-1-2-8-6-9(12(14)15)4-5-10(8)11/h1-6H,(H,14,15).
What are the key properties of 5-cyanatonaphthalene-2-carboxylic acid?
5-cyanatonaphthalene-2-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyanatonaphthalene-2-carboxylic acid is sourced from PubChem (CID 139949394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).