(4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one

C17H12N2O4 — CID 134942007

IUPAC(4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](c2ccccc2)N1C#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O4/c20-17-18(16(12-23-17)14-6-2-1-3-7-14)10-9-13-5-4-8-15(11-13)19(21)22/h1-8,11,16H,12H2/t16-/m0/s1
InChIKeyFDFAYGWZBARHOW-INIZCTEOSA-N
MW308.29 g/mol
LogP3.10
Rot. Bonds2

About (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 134942007) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID134942007
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](c2ccccc2)N1C#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O4/c20-17-18(16(12-23-17)14-6-2-1-3-7-14)10-9-13-5-4-8-15(11-13)19(21)22/h1-8,11,16H,12H2/t16-/m0/s1
InChIKeyFDFAYGWZBARHOW-INIZCTEOSA-N
XLogP3.10
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-nitrophenyl)-2-oxo-1,3-oxazolidine-3-sulfonyl fluoride
CID 177615366
4-(2-Fluoro-5-nitrophenyl)-3,5,5-trimethyl-1,3-oxazolidin-2-one
CID 69907571
(4R)-3-[(1R)-2-nitro-1-phenylethyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10805047
(4S)-4-benzyl-3-[(E)-(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one
CID 11209556
(4S)-4-benzyl-3-[[(1S)-1-(3-nitrophenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one
CID 11268623
(5S,6R)-6-(4-nitrophenyl)-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 101538401
3-[(Z)-1-(4-nitrophenyl)-2-phenylbut-1-enyl]-1,3-oxazolidin-2-one
CID 102420776
p-Nitrophenyl 3-amino-2-oxazolidinone
CID 129850030
2-Nitrophenyl-3-amino-2-oxazolidinone
CID 129852373
3-[(2-Fluoro-3-nitrophenyl)methyl]-1,3-oxazolidin-2-one
CID 107348487
4-(4-Fluoro-3-nitrophenyl)-1,3-oxazolidin-2-one
CID 165664867
4-(2-Fluoro-5-nitrophenyl)-1,3-oxazolidin-2-one
CID 165746311

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one (CID 134942007) is (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one is O=C1OC[C@@H](c2ccccc2)N1C#Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is FDFAYGWZBARHOW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-17-18(16(12-23-17)14-6-2-1-3-7-14)10-9-13-5-4-8-15(11-13)19(21)22/h1-8,11,16H,12H2/t16-/m0/s1.
What are the key properties of (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 308.29 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134942007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).