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

C11H11N3O3 — CID 67151593

IUPAC4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=NC(C=Cc2ccc([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)
InChIKeySDHITWLVARINKA-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.32
Rot. Bonds3

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

4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67151593) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67151593
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=NC(C=Cc2ccc([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)
InChIKeySDHITWLVARINKA-UHFFFAOYSA-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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Related Compounds

3-[(E)-2-(4-nitrophenyl)ethenyl]morpholine
CID 104704027
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 101089692
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine
CID 131876734
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
(4S)-4-[2-[4-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 174683972
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene
CID 100932380
(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one
CID 7055609

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of 4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67151593) is 4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for 4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for 4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=NC(C=Cc2ccc([N+](=O)[O-])cc2)CO1.
What is the InChIKey of 4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is SDHITWLVARINKA-UHFFFAOYSA-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).
What are the key properties of 4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine?
4-[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 4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67151593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).