3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C11H8N2O3 — CID 23384230

IUPAC3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILES[C-]#[N+]c1ccc(C2=NOC(C(=O)O)C2)cc1
InChIInChI=1S/C11H8N2O3/c1-12-8-4-2-7(3-5-8)9-6-10(11(14)15)16-13-9/h2-5,10H,6H2,(H,14,15)
InChIKeyLWCLIBSTJQEGMG-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.81
Rot. Bonds2

About 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 23384230) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID23384230
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILES[C-]#[N+]c1ccc(C2=NOC(C(=O)O)C2)cc1
InChIInChI=1S/C11H8N2O3/c1-12-8-4-2-7(3-5-8)9-6-10(11(14)15)16-13-9/h2-5,10H,6H2,(H,14,15)
InChIKeyLWCLIBSTJQEGMG-UHFFFAOYSA-N
XLogP1.81
TPSA63.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078820
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397
(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 7259902
[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 22894643
3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
3-(3,4-dibromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863025
3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863005
3-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863022
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 822979
3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 65096147

Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 23384230) is 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is [C-]#[N+]c1ccc(C2=NOC(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is LWCLIBSTJQEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-12-8-4-2-7(3-5-8)9-6-10(11(14)15)16-13-9/h2-5,10H,6H2,(H,14,15).
What are the key properties of 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 216.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 23384230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).