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

C11H8N2O3 — CID 10656346

IUPAC3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESN#Cc1cccc(C2=NOC(C(=O)O)C2)c1
InChIInChI=1S/C11H8N2O3/c12-6-7-2-1-3-8(4-7)9-5-10(11(14)15)16-13-9/h1-4,10H,5H2,(H,14,15)
InChIKeyCZERCVDVKYPVTC-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.14
Rot. Bonds2

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

3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 10656346) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID10656346
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESN#Cc1cccc(C2=NOC(C(=O)O)C2)c1
InChIInChI=1S/C11H8N2O3/c12-6-7-2-1-3-8(4-7)9-5-10(11(14)15)16-13-9/h1-4,10H,5H2,(H,14,15)
InChIKeyCZERCVDVKYPVTC-UHFFFAOYSA-N
XLogP1.14
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 138691686
3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 7259902
3-(3,4-dibromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863025
3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 25136573
3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 10633207
3-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863022
(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94188814
1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 822979
(5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95578491
(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 10656346) is 3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is N#Cc1cccc(C2=NOC(C(=O)O)C2)c1.
What is the InChIKey of 3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is CZERCVDVKYPVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-6-7-2-1-3-8(4-7)9-5-10(11(14)15)16-13-9/h1-4,10H,5H2,(H,14,15).
What are the key properties of 3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 216.20 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 10656346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).