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

C10H7N3O3 — CID 99993841

IUPAC(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#C[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIInChI=1S/C10H7N3O3/c11-6-7-5-9(12-16-7)8-3-1-2-4-10(8)13(14)15/h1-4,7H,5H2/t7-/m1/s1
InChIKeyISBGAIMQIKSEHE-SSDOTTSWSA-N
MW217.18 g/mol
LogP1.61
Rot. Bonds2

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

(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile (PubChem CID 99993841) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
PubChem CID99993841
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#C[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIInChI=1S/C10H7N3O3/c11-6-7-5-9(12-16-7)8-3-1-2-4-10(8)13(14)15/h1-4,7H,5H2/t7-/m1/s1
InChIKeyISBGAIMQIKSEHE-SSDOTTSWSA-N
XLogP1.61
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
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

(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078758
3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 11722914
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
3-(2-nitrophenyl)-5-phenyl-4H-1,2-oxazol-5-ol
CID 10446579
5-amino-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 66007412
acetonitrile;1,2-dinitrobenzene
CID 174895848
2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
CID 43865830
(3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 124741976
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 134109320
1-(cyclopenten-1-yl)-2-nitrobenzene
CID 86242284

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The IUPAC name of (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile (CID 99993841) is (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The canonical SMILES for (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile is N#C[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1.
What is the InChIKey of (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The InChIKey is ISBGAIMQIKSEHE-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H7N3O3/c11-6-7-5-9(12-16-7)8-3-1-2-4-10(8)13(14)15/h1-4,7H,5H2/t7-/m1/s1.
What are the key properties of (5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile has a molecular weight of 217.18 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 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-carbonitrile is sourced from PubChem (CID 99993841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).