3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid

C16H8N2O6 — CID 139984907

IUPAC3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid
SMILESO=C=Nc1cc(C(=O)O)cc(-c2cc(N=C=O)cc(C(=O)O)c2)c1
InChIInChI=1S/C16H8N2O6/c19-7-17-13-3-9(1-11(5-13)15(21)22)10-2-12(16(23)24)6-14(4-10)18-8-20/h1-6H,(H,21,22)(H,23,24)
InChIKeyLASPGZLWVAISNL-UHFFFAOYSA-N
MW324.25 g/mol
LogP2.68
Rot. Bonds5

About 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid

3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid (PubChem CID 139984907) has the molecular formula C16H8N2O6 and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid.

Molecular Properties

Compound Name3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid
PubChem CID139984907
Molecular FormulaC16H8N2O6
Molecular Weight324.25 g/mol
Exact Mass324.04
IUPAC Name3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid
SMILESO=C=Nc1cc(C(=O)O)cc(-c2cc(N=C=O)cc(C(=O)O)c2)c1
InChIInChI=1S/C16H8N2O6/c19-7-17-13-3-9(1-11(5-13)15(21)22)10-2-12(16(23)24)6-14(4-10)18-8-20/h1-6H,(H,21,22)(H,23,24)
InChIKeyLASPGZLWVAISNL-UHFFFAOYSA-N
XLogP2.68
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4,5,7-triisocyanatonaphthalene-2-carboxylic acid
CID 139984924
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
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 169354728
5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
CID 118439184
2-cyano-4-isocyanatobenzoic acid
CID 169355000
4-hydroxy-3-isocyanatobenzoic acid
CID 169352068
3-fluoro-5-nitrosobenzoic acid
CID 126689712
1,3-ditert-butyl-5-isocyanatobenzene
CID 19840077
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid?
The IUPAC name of 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid (CID 139984907) is 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid.
What is the SMILES notation for 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid?
The canonical SMILES for 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid is O=C=Nc1cc(C(=O)O)cc(-c2cc(N=C=O)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid?
The InChIKey is LASPGZLWVAISNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O6/c19-7-17-13-3-9(1-11(5-13)15(21)22)10-2-12(16(23)24)6-14(4-10)18-8-20/h1-6H,(H,21,22)(H,23,24).
What are the key properties of 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid?
3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid has a molecular weight of 324.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid is sourced from PubChem (CID 139984907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).