4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal

C13H14N2O4 — CID 18753375

IUPAC4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
SMILESO=CCCCC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C13H14N2O4/c16-7-2-1-6-12-9-13(14-19-12)10-4-3-5-11(8-10)15(17)18/h3-5,7-8,12H,1-2,6,9H2
InChIKeyOOBHRHRZWWGKHH-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.46
Rot. Bonds6

About 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal

4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal (PubChem CID 18753375) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal.

Molecular Properties

Compound Name4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
PubChem CID18753375
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
SMILESO=CCCCC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C13H14N2O4/c16-7-2-1-6-12-9-13(14-19-12)10-4-3-5-11(8-10)15(17)18/h3-5,7-8,12H,1-2,6,9H2
InChIKeyOOBHRHRZWWGKHH-UHFFFAOYSA-N
XLogP2.46
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal?
The IUPAC name of 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal (CID 18753375) is 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal.
What is the SMILES notation for 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal?
The canonical SMILES for 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal is O=CCCCC1CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal?
The InChIKey is OOBHRHRZWWGKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-7-2-1-6-12-9-13(14-19-12)10-4-3-5-11(8-10)15(17)18/h3-5,7-8,12H,1-2,6,9H2.
What are the key properties of 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal?
4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal has a molecular weight of 262.26 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal is sourced from PubChem (CID 18753375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).