(4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one

C17H15N3O4 — CID 11209556

IUPAC(4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O4/c21-17-19(16(12-24-17)9-13-5-2-1-3-6-13)18-11-14-7-4-8-15(10-14)20(22)23/h1-8,10-11,16H,9,12H2/b18-11+/t16-/m0/s1
InChIKeyWRLCGOSHLYBDEM-GYKGCMEESA-N
MW325.32 g/mol
LogP2.99
Rot. Bonds5

About (4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one (PubChem CID 11209556) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one
PubChem CID11209556
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name(4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O4/c21-17-19(16(12-24-17)9-13-5-2-1-3-6-13)18-11-14-7-4-8-15(10-14)20(22)23/h1-8,10-11,16H,9,12H2/b18-11+/t16-/m0/s1
InChIKeyWRLCGOSHLYBDEM-GYKGCMEESA-N
XLogP2.99
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one (CID 11209556) is (4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one?
The InChIKey is WRLCGOSHLYBDEM-GYKGCMEESA-N. The full InChI is InChI=1S/C17H15N3O4/c21-17-19(16(12-24-17)9-13-5-2-1-3-6-13)18-11-14-7-4-8-15(10-14)20(22)23/h1-8,10-11,16H,9,12H2/b18-11+/t16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one has a molecular weight of 325.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11209556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).