4-ethyl-2-nitro-6-pent-4-en-2-ylphenol

C13H17NO3 — CID 11107312

IUPAC4-ethyl-2-nitro-6-pent-4-en-2-ylphenol
SMILESC=CCC(C)c1cc(CC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17NO3/c1-4-6-9(3)11-7-10(5-2)8-12(13(11)15)14(16)17/h4,7-9,15H,1,5-6H2,2-3H3
InChIKeyCDTBRMYNBSJELL-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.54
Rot. Bonds5

About 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol

4-ethyl-2-nitro-6-pent-4-en-2-ylphenol (PubChem CID 11107312) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol.

Molecular Properties

Compound Name4-ethyl-2-nitro-6-pent-4-en-2-ylphenol
PubChem CID11107312
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-ethyl-2-nitro-6-pent-4-en-2-ylphenol
SMILESC=CCC(C)c1cc(CC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17NO3/c1-4-6-9(3)11-7-10(5-2)8-12(13(11)15)14(16)17/h4,7-9,15H,1,5-6H2,2-3H3
InChIKeyCDTBRMYNBSJELL-UHFFFAOYSA-N
XLogP3.54
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
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'}

Analyze 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
CID 66514974
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol
CID 165351606
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
2-chloro-5-ethyl-3-nitrophenol
CID 165153048
1-[2-(difluoromethyl)-4-ethyl-6-nitrophenyl]ethanone
CID 171032523
2-diethoxyphosphoryl-4-ethyl-6-nitrophenol
CID 175647293
2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
CID 66514961
4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
CID 171227659
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
CID 6330405
CID 6330405
4-(2-aminopropyl)-2-ethoxy-6-nitrophenol
CID 170864581

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol?
The IUPAC name of 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol (CID 11107312) is 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol.
What is the SMILES notation for 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol?
The canonical SMILES for 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol is C=CCC(C)c1cc(CC)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol?
The InChIKey is CDTBRMYNBSJELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-6-9(3)11-7-10(5-2)8-12(13(11)15)14(16)17/h4,7-9,15H,1,5-6H2,2-3H3.
What are the key properties of 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol?
4-ethyl-2-nitro-6-pent-4-en-2-ylphenol has a molecular weight of 235.28 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-nitro-6-pent-4-en-2-ylphenol is sourced from PubChem (CID 11107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).