(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole

C10H10N2O3 — CID 7073343

IUPAC(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1ON=C(c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3/c1-7-10(12(13)14)9(11-15-7)8-5-3-2-4-6-8/h2-7,10H,1H3/t7-,10-/m1/s1
InChIKeyYEFNMQSEXRXBDU-GMSGAONNSA-N
MW206.20 g/mol
LogP1.45
Rot. Bonds2

About (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole

(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 7073343) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID7073343
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1ON=C(c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3/c1-7-10(12(13)14)9(11-15-7)8-5-3-2-4-6-8/h2-7,10H,1H3/t7-,10-/m1/s1
InChIKeyYEFNMQSEXRXBDU-GMSGAONNSA-N
XLogP1.45
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4S,5R)-5-ethyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 7073339
5-(4-iodophenyl)-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 23267242
N,N-diethyl-4-(4-nitro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)aniline
CID 23267760
5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl chloride
CID 135001550
(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole
CID 7348293
(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 22215581
(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 14638130
(4R,5R)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbaldehyde
CID 15122218
6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 3427687
(4R,5S)-5-(fluoromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 102340044
(4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 127261803
(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide
CID 27242942

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole (CID 7073343) is (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole is C[C@H]1ON=C(c2ccccc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is YEFNMQSEXRXBDU-GMSGAONNSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-7-10(12(13)14)9(11-15-7)8-5-3-2-4-6-8/h2-7,10H,1H3/t7-,10-/m1/s1.
What are the key properties of (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
(4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 206.20 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 7073343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).