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

C12H12N2O4 — CID 90779404

IUPAC3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
SMILESO=CCCC1C=C(c2cccc([N+](=O)[O-])c2)NO1
InChIInChI=1S/C12H12N2O4/c15-6-2-5-11-8-12(13-18-11)9-3-1-4-10(7-9)14(16)17/h1,3-4,6-8,11,13H,2,5H2
InChIKeyBGWPONMFPLONQY-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.82
Rot. Bonds5

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

3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal (PubChem CID 90779404) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal.

Molecular Properties

Compound Name3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
PubChem CID90779404
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
SMILESO=CCCC1C=C(c2cccc([N+](=O)[O-])c2)NO1
InChIInChI=1S/C12H12N2O4/c15-6-2-5-11-8-12(13-18-11)9-3-1-4-10(7-9)14(16)17/h1,3-4,6-8,11,13H,2,5H2
InChIKeyBGWPONMFPLONQY-UHFFFAOYSA-N
XLogP1.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-Fluoro-5-nitrophenyl)but-3-enal
CID 170482262
4-(3-Fluoro-5-nitrophenyl)but-3-enal
CID 170482264
4-(4-Fluoro-3-nitrophenyl)but-3-enal
CID 170482271
4-(2-Fluoro-3-nitrophenyl)but-3-enal
CID 170482273
(2E)-2-[(3-nitrophenyl)methylidene]butanal
CID 17833127
3-(3-Nitrophenyl)propanal
CID 17895756
(2S)-2-amino-3-(3-nitrophenyl)propanal
CID 56616936
3-(3-Nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57122266
2-[3-(3-Nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 57222165
2-[(3-Nitrophenyl)methylidene]butanal
CID 79331316
4-(3-Nitrophenyl)butanal
CID 87534973
4-[3-(3-Nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
CID 90980212

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal?
The IUPAC name of 3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal (CID 90779404) is 3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal.
What is the SMILES notation for 3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal?
The canonical SMILES for 3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal is O=CCCC1C=C(c2cccc([N+](=O)[O-])c2)NO1.
What is the InChIKey of 3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal?
The InChIKey is BGWPONMFPLONQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-6-2-5-11-8-12(13-18-11)9-3-1-4-10(7-9)14(16)17/h1,3-4,6-8,11,13H,2,5H2.
What are the key properties of 3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal?
3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal has a molecular weight of 248.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal is sourced from PubChem (CID 90779404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).