2-cyanato-3-(4-cyanatophenyl)benzoic acid

C15H8N2O4 — CID 175477668

IUPAC2-cyanato-3-(4-cyanatophenyl)benzoic acid
SMILESN#COc1ccc(-c2cccc(C(=O)O)c2OC#N)cc1
InChIInChI=1S/C15H8N2O4/c16-8-20-11-6-4-10(5-7-11)12-2-1-3-13(15(18)19)14(12)21-9-17/h1-7H,(H,18,19)
InChIKeyBOILVPQMTPIHHA-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.77
Rot. Bonds4

About 2-cyanato-3-(4-cyanatophenyl)benzoic acid

2-cyanato-3-(4-cyanatophenyl)benzoic acid (PubChem CID 175477668) has the molecular formula C15H8N2O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-cyanato-3-(4-cyanatophenyl)benzoic acid.

Molecular Properties

Compound Name2-cyanato-3-(4-cyanatophenyl)benzoic acid
PubChem CID175477668
Molecular FormulaC15H8N2O4
Molecular Weight280.24 g/mol
Exact Mass280.05
IUPAC Name2-cyanato-3-(4-cyanatophenyl)benzoic acid
SMILESN#COc1ccc(-c2cccc(C(=O)O)c2OC#N)cc1
InChIInChI=1S/C15H8N2O4/c16-8-20-11-6-4-10(5-7-11)12-2-1-3-13(15(18)19)14(12)21-9-17/h1-7H,(H,18,19)
InChIKeyBOILVPQMTPIHHA-UHFFFAOYSA-N
XLogP2.77
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyanato-3-(4-cyanatophenyl)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-cyanatonaphthalene-1-carboxylic acid
CID 139949413
3-(4-hydroxyphenyl)-2-methoxybenzoic acid
CID 53224993
4-cyanatophthalic acid
CID 139964459
5-pyridin-4-ylnaphthalene-1-carboxylic acid
CID 22118910
2-(4-cyanophenyl)benzoic acid
CID 2757952
2-methoxy-3-(4-methoxycarbonylphenyl)benzoic acid
CID 53227127
3-cyanatonaphthalene-1-carboxylic acid
CID 139949432
2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 103694068
3-(3,4-dimethoxyphenyl)-2-methoxybenzoic acid
CID 53227259
2-(4-phosphanylphenyl)benzoic acid
CID 58612433
2-hydroxy-3-phenylbenzoic acid;hydrate
CID 141168272
3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid
CID 70183930

Frequently Asked Questions

What is the IUPAC name of 2-cyanato-3-(4-cyanatophenyl)benzoic acid?
The IUPAC name of 2-cyanato-3-(4-cyanatophenyl)benzoic acid (CID 175477668) is 2-cyanato-3-(4-cyanatophenyl)benzoic acid.
What is the SMILES notation for 2-cyanato-3-(4-cyanatophenyl)benzoic acid?
The canonical SMILES for 2-cyanato-3-(4-cyanatophenyl)benzoic acid is N#COc1ccc(-c2cccc(C(=O)O)c2OC#N)cc1.
What is the InChIKey of 2-cyanato-3-(4-cyanatophenyl)benzoic acid?
The InChIKey is BOILVPQMTPIHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O4/c16-8-20-11-6-4-10(5-7-11)12-2-1-3-13(15(18)19)14(12)21-9-17/h1-7H,(H,18,19).
What are the key properties of 2-cyanato-3-(4-cyanatophenyl)benzoic acid?
2-cyanato-3-(4-cyanatophenyl)benzoic acid has a molecular weight of 280.24 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanato-3-(4-cyanatophenyl)benzoic acid is sourced from PubChem (CID 175477668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).