1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone

C12H13NO4 — CID 170477451

IUPAC1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO4/c1-9(15)11-6-5-10(4-2-3-7-14)12(8-11)13(16)17/h2,4-6,8,14H,3,7H2,1H3
InChIKeyOFXMEZZVQUZWOS-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.19
Rot. Bonds5

About 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone

1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone (PubChem CID 170477451) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone
PubChem CID170477451
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO4/c1-9(15)11-6-5-10(4-2-3-7-14)12(8-11)13(16)17/h2,4-6,8,14H,3,7H2,1H3
InChIKeyOFXMEZZVQUZWOS-UHFFFAOYSA-N
XLogP2.19
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone
CID 170476846
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
CID 169484244
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477477
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
sodium 4-acetyl-2-nitrophenolate
CID 158587086
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone (CID 170477451) is 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(C=CCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone?
The InChIKey is OFXMEZZVQUZWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(15)11-6-5-10(4-2-3-7-14)12(8-11)13(16)17/h2,4-6,8,14H,3,7H2,1H3.
What are the key properties of 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone?
1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone has a molecular weight of 235.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 170477451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).