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

C16H14N2O3 — CID 22215581

IUPAC(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCc1cccc([C@H]2C(c3ccccc3)=NO[C@@H]2[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3/c1-11-6-5-9-13(10-11)14-15(12-7-3-2-4-8-12)17-21-16(14)18(19)20/h2-10,14,16H,1H3/t14-,16-/m0/s1
InChIKeyYSQTWZHVYCQABO-HOCLYGCPSA-N
MW282.30 g/mol
LogP3.12
Rot. Bonds3

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

(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 22215581) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID22215581
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCc1cccc([C@H]2C(c3ccccc3)=NO[C@@H]2[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3/c1-11-6-5-9-13(10-11)14-15(12-7-3-2-4-8-12)17-21-16(14)18(19)20/h2-10,14,16H,1H3/t14-,16-/m0/s1
InChIKeyYSQTWZHVYCQABO-HOCLYGCPSA-N
XLogP3.12
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole (CID 22215581) is (4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole is Cc1cccc([C@H]2C(c3ccccc3)=NO[C@@H]2[N+](=O)[O-])c1.
What is the InChIKey of (4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is YSQTWZHVYCQABO-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-6-5-9-13(10-11)14-15(12-7-3-2-4-8-12)17-21-16(14)18(19)20/h2-10,14,16H,1H3/t14-,16-/m0/s1.
What are the key properties of (4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole?
(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 282.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 22215581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).