(4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine

C11H11N3O3 — CID 67151589

IUPAC(4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)CO1
InChIInChI=1S/C11H11N3O3/c12-11-13-9(7-17-11)4-1-8-2-5-10(6-3-8)14(15)16/h1-6,9H,7H2,(H2,12,13)/b4-1+/t9-/m0/s1
InChIKeySDHITWLVARINKA-PWTMJPFMSA-N
MW233.23 g/mol
LogP1.32
Rot. Bonds3

About (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67151589) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67151589
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name(4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)CO1
InChIInChI=1S/C11H11N3O3/c12-11-13-9(7-17-11)4-1-8-2-5-10(6-3-8)14(15)16/h1-6,9H,7H2,(H2,12,13)/b4-1+/t9-/m0/s1
InChIKeySDHITWLVARINKA-PWTMJPFMSA-N
XLogP1.32
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67151589) is (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)CO1.
What is the InChIKey of (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is SDHITWLVARINKA-PWTMJPFMSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-11-13-9(7-17-11)4-1-8-2-5-10(6-3-8)14(15)16/h1-6,9H,7H2,(H2,12,13)/b4-1+/t9-/m0/s1.
What are the key properties of (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 233.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67151589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).