3-(4-nitrophenyl)pent-4-en-2-one

C11H11NO3 — CID 70533360

IUPAC3-(4-nitrophenyl)pent-4-en-2-one
SMILESC=CC(C(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-3-11(8(2)13)9-4-6-10(7-5-9)12(14)15/h3-7,11H,1H2,2H3
InChIKeyMDAHRLPYJMUQAZ-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.45
Rot. Bonds4

About 3-(4-nitrophenyl)pent-4-en-2-one

3-(4-nitrophenyl)pent-4-en-2-one (PubChem CID 70533360) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(4-nitrophenyl)pent-4-en-2-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)pent-4-en-2-one
PubChem CID70533360
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(4-nitrophenyl)pent-4-en-2-one
SMILESC=CC(C(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-3-11(8(2)13)9-4-6-10(7-5-9)12(14)15/h3-7,11H,1H2,2H3
InChIKeyMDAHRLPYJMUQAZ-UHFFFAOYSA-N
XLogP2.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine
CID 102374995
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
CID 11138668
(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
CID 135038738
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
N-[1-(4-nitrophenyl)-2-oxoethyl]acetamide
CID 174881625
bis(4-nitrophenyl)methanol
CID 12768612
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
CID 23244226
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)pent-4-en-2-one?
The IUPAC name of 3-(4-nitrophenyl)pent-4-en-2-one (CID 70533360) is 3-(4-nitrophenyl)pent-4-en-2-one.
What is the SMILES notation for 3-(4-nitrophenyl)pent-4-en-2-one?
The canonical SMILES for 3-(4-nitrophenyl)pent-4-en-2-one is C=CC(C(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)pent-4-en-2-one?
The InChIKey is MDAHRLPYJMUQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-11(8(2)13)9-4-6-10(7-5-9)12(14)15/h3-7,11H,1H2,2H3.
What are the key properties of 3-(4-nitrophenyl)pent-4-en-2-one?
3-(4-nitrophenyl)pent-4-en-2-one has a molecular weight of 205.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)pent-4-en-2-one is sourced from PubChem (CID 70533360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).