2-(2-nitro-1-phenylethyl)pent-4-enal

C13H15NO3 — CID 74425865

IUPAC2-(2-nitro-1-phenylethyl)pent-4-enal
SMILESC=CCC(C=O)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-6-12(10-15)13(9-14(16)17)11-7-4-3-5-8-11/h2-5,7-8,10,12-13H,1,6,9H2
InChIKeyYNGUVHVTWYPXGI-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.44
Rot. Bonds7

About 2-(2-nitro-1-phenylethyl)pent-4-enal

2-(2-nitro-1-phenylethyl)pent-4-enal (PubChem CID 74425865) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2-nitro-1-phenylethyl)pent-4-enal.

Molecular Properties

Compound Name2-(2-nitro-1-phenylethyl)pent-4-enal
PubChem CID74425865
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(2-nitro-1-phenylethyl)pent-4-enal
SMILESC=CCC(C=O)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-6-12(10-15)13(9-14(16)17)11-7-4-3-5-8-11/h2-5,7-8,10,12-13H,1,6,9H2
InChIKeyYNGUVHVTWYPXGI-UHFFFAOYSA-N
XLogP2.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal
CID 102598002
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate
CID 46944455
[(4S,5S)-5-phenylocta-1,7-dien-4-yl]benzene
CID 97429057
4-nitro-3-phenylbutanal
CID 75046041
(2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal
CID 163767617
(2-nitro-1-phenylethyl)benzene
CID 11521460
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
(3S,4S)-4-nitro-3-phenylpentanal
CID 102374569
(2-nitro-1-phenylethyl) formate
CID 57260888

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-1-phenylethyl)pent-4-enal?
The IUPAC name of 2-(2-nitro-1-phenylethyl)pent-4-enal (CID 74425865) is 2-(2-nitro-1-phenylethyl)pent-4-enal.
What is the SMILES notation for 2-(2-nitro-1-phenylethyl)pent-4-enal?
The canonical SMILES for 2-(2-nitro-1-phenylethyl)pent-4-enal is C=CCC(C=O)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(2-nitro-1-phenylethyl)pent-4-enal?
The InChIKey is YNGUVHVTWYPXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-6-12(10-15)13(9-14(16)17)11-7-4-3-5-8-11/h2-5,7-8,10,12-13H,1,6,9H2.
What are the key properties of 2-(2-nitro-1-phenylethyl)pent-4-enal?
2-(2-nitro-1-phenylethyl)pent-4-enal has a molecular weight of 233.27 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-1-phenylethyl)pent-4-enal is sourced from PubChem (CID 74425865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).