4-hydroxy-3-isocyanatobenzoic acid

C8H5NO4 — CID 169352068

IUPAC4-hydroxy-3-isocyanatobenzoic acid
SMILESO=C=Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C8H5NO4/c10-4-9-6-3-5(8(12)13)1-2-7(6)11/h1-3,11H,(H,12,13)
InChIKeyKVWJWAKDFBZLIY-UHFFFAOYSA-N
MW179.13 g/mol
LogP1.06
Rot. Bonds2

About 4-hydroxy-3-isocyanatobenzoic acid

4-hydroxy-3-isocyanatobenzoic acid (PubChem CID 169352068) has the molecular formula C8H5NO4 and a molecular weight of 179.13 g/mol. Its IUPAC name is 4-hydroxy-3-isocyanatobenzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-isocyanatobenzoic acid
PubChem CID169352068
Molecular FormulaC8H5NO4
Molecular Weight179.13 g/mol
Exact Mass179.02
IUPAC Name4-hydroxy-3-isocyanatobenzoic acid
SMILESO=C=Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C8H5NO4/c10-4-9-6-3-5(8(12)13)1-2-7(6)11/h1-3,11H,(H,12,13)
InChIKeyKVWJWAKDFBZLIY-UHFFFAOYSA-N
XLogP1.06
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-isocyanato-4-methylphenol
CID 83382946
4-hydroxy-3-isocyanatobenzenesulfonic acid
CID 169355860
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
benzene;3,4-dihydroxybenzoic acid
CID 175073097
2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid
CID 169354673
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
3-[(2,3-dihydroxyphenyl)methylideneamino]-4-hydroxybenzoic acid
CID 142640106
4,5,7-triisocyanatonaphthalene-2-carboxylic acid
CID 139984924
3-amino-4-hydroxybenzoic acid
CID 161134080
3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid
CID 137181497
3-carbonochloridoyl-4-hydroxybenzoic acid
CID 21396972
5-isocyanatoquinoline-3-carboxylic acid
CID 169355589

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-isocyanatobenzoic acid?
The IUPAC name of 4-hydroxy-3-isocyanatobenzoic acid (CID 169352068) is 4-hydroxy-3-isocyanatobenzoic acid.
What is the SMILES notation for 4-hydroxy-3-isocyanatobenzoic acid?
The canonical SMILES for 4-hydroxy-3-isocyanatobenzoic acid is O=C=Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-isocyanatobenzoic acid?
The InChIKey is KVWJWAKDFBZLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO4/c10-4-9-6-3-5(8(12)13)1-2-7(6)11/h1-3,11H,(H,12,13).
What are the key properties of 4-hydroxy-3-isocyanatobenzoic acid?
4-hydroxy-3-isocyanatobenzoic acid has a molecular weight of 179.13 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-isocyanatobenzoic acid is sourced from PubChem (CID 169352068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).