3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid

C16H10N2O3 — CID 90780275

IUPAC3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid
SMILES[C-]#[N+]c1ccc2c(O)n(-c3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C16H10N2O3/c1-17-12-5-6-14-11(7-12)9-18(15(14)19)13-4-2-3-10(8-13)16(20)21/h2-9,19H,(H,20,21)
InChIKeyBUVKVDYHTUOLJV-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.59
Rot. Bonds2

About 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid

3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid (PubChem CID 90780275) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid
PubChem CID90780275
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid
SMILES[C-]#[N+]c1ccc2c(O)n(-c3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C16H10N2O3/c1-17-12-5-6-14-11(7-12)9-18(15(14)19)13-4-2-3-10(8-13)16(20)21/h2-9,19H,(H,20,21)
InChIKeyBUVKVDYHTUOLJV-UHFFFAOYSA-N
XLogP3.59
TPSA66.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-isocyanobenzoic acid
CID 20667055
ethane;3-isocyanobenzoic acid;molecular iodine
CID 90994070
3-(1-cyanoisoindol-2-yl)benzoic acid
CID 14513500
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid
CID 59419797
3-(5-fluoroindol-1-yl)benzoic acid
CID 18385061
3-(2,4-dioxopyrimidin-1-yl)benzoic acid
CID 83487310
3-[5-(5-bromothiophen-2-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid
CID 87720927
3-(5-methylimidazol-1-yl)benzoic acid
CID 82512347
5-carboxynaphthalene-2-diazonium
CID 155817948
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
CID 139146863
CID 139146863

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid?
The IUPAC name of 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid (CID 90780275) is 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid?
The canonical SMILES for 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid is [C-]#[N+]c1ccc2c(O)n(-c3cccc(C(=O)O)c3)cc2c1.
What is the InChIKey of 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid?
The InChIKey is BUVKVDYHTUOLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c1-17-12-5-6-14-11(7-12)9-18(15(14)19)13-4-2-3-10(8-13)16(20)21/h2-9,19H,(H,20,21).
What are the key properties of 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid?
3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid has a molecular weight of 278.27 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-5-isocyanoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 90780275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).