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

C10H8N2O5 — CID 29078758

IUPAC(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIInChI=1S/C10H8N2O5/c13-10(14)9-5-7(11-17-9)6-3-1-2-4-8(6)12(15)16/h1-4,9H,5H2,(H,13,14)/t9-/m1/s1
InChIKeyYNFNUXHAUWHDHQ-SECBINFHSA-N
MW236.18 g/mol
LogP1.17
Rot. Bonds3

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

(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 29078758) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID29078758
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIInChI=1S/C10H8N2O5/c13-10(14)9-5-7(11-17-9)6-3-1-2-4-8(6)12(15)16/h1-4,9H,5H2,(H,13,14)/t9-/m1/s1
InChIKeyYNFNUXHAUWHDHQ-SECBINFHSA-N
XLogP1.17
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 75484338
N-cyclobutyl-N-methyl-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 75519253
(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
CID 99993841
3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43150160
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 11722914
(5R)-3-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078862
(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 6966214
3-(2-nitrophenyl)-5-phenyl-4H-1,2-oxazol-5-ol
CID 10446579
3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43150145
(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078820
1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 822979

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 29078758) is (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1.
What is the InChIKey of (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is YNFNUXHAUWHDHQ-SECBINFHSA-N. The full InChI is InChI=1S/C10H8N2O5/c13-10(14)9-5-7(11-17-9)6-3-1-2-4-8(6)12(15)16/h1-4,9H,5H2,(H,13,14)/t9-/m1/s1.
What are the key properties of (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 236.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 29078758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).