2-(3-nitrophenyl)pent-4-enal

C11H11NO3 — CID 142892721

IUPAC2-(3-nitrophenyl)pent-4-enal
SMILESC=CCC(C=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO3/c1-2-4-10(8-13)9-5-3-6-11(7-9)12(14)15/h2-3,5-8,10H,1,4H2
InChIKeyUAODOUZINYZZJU-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.45
Rot. Bonds5

About 2-(3-nitrophenyl)pent-4-enal

2-(3-nitrophenyl)pent-4-enal (PubChem CID 142892721) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(3-nitrophenyl)pent-4-enal.

Molecular Properties

Compound Name2-(3-nitrophenyl)pent-4-enal
PubChem CID142892721
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(3-nitrophenyl)pent-4-enal
SMILESC=CCC(C=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO3/c1-2-4-10(8-13)9-5-3-6-11(7-9)12(14)15/h2-3,5-8,10H,1,4H2
InChIKeyUAODOUZINYZZJU-UHFFFAOYSA-N
XLogP2.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': '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

3-bromo-2-(3-nitrophenyl)propanal
CID 174429103
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methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
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CID 3919494
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
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(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
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2-(3-nitrophenyl)propyl formate
CID 90220968
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)pent-4-enal?
The IUPAC name of 2-(3-nitrophenyl)pent-4-enal (CID 142892721) is 2-(3-nitrophenyl)pent-4-enal.
What is the SMILES notation for 2-(3-nitrophenyl)pent-4-enal?
The canonical SMILES for 2-(3-nitrophenyl)pent-4-enal is C=CCC(C=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)pent-4-enal?
The InChIKey is UAODOUZINYZZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-4-10(8-13)9-5-3-6-11(7-9)12(14)15/h2-3,5-8,10H,1,4H2.
What are the key properties of 2-(3-nitrophenyl)pent-4-enal?
2-(3-nitrophenyl)pent-4-enal has a molecular weight of 205.21 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)pent-4-enal is sourced from PubChem (CID 142892721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).