[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate

C13H13NO4 — CID 72545467

IUPAC[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate
SMILESC=CC(/C=C\c1ccc([N+](=O)[O-])cc1)OC(C)=O
InChIInChI=1S/C13H13NO4/c1-3-13(18-10(2)15)9-6-11-4-7-12(8-5-11)14(16)17/h3-9,13H,1H2,2H3/b9-6-
InChIKeyIAJCEIKMYDFTAN-TWGQIWQCSA-N
MW247.25 g/mol
LogP2.73
Rot. Bonds5

About [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate

[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate (PubChem CID 72545467) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate
PubChem CID72545467
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate
SMILESC=CC(/C=C\c1ccc([N+](=O)[O-])cc1)OC(C)=O
InChIInChI=1S/C13H13NO4/c1-3-13(18-10(2)15)9-6-11-4-7-12(8-5-11)14(16)17/h3-9,13H,1H2,2H3/b9-6-
InChIKeyIAJCEIKMYDFTAN-TWGQIWQCSA-N
XLogP2.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795
(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
CID 171365744
3-(4-nitrophenyl)pent-4-en-2-one
CID 70533360
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
(Z)-N,N-dimethyl-2-(4-nitrophenyl)ethenamine
CID 129396648
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
propan-2-yl (2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 11747843

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate?
The IUPAC name of [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate (CID 72545467) is [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate.
What is the SMILES notation for [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate?
The canonical SMILES for [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate is C=CC(/C=C\c1ccc([N+](=O)[O-])cc1)OC(C)=O.
What is the InChIKey of [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate?
The InChIKey is IAJCEIKMYDFTAN-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-13(18-10(2)15)9-6-11-4-7-12(8-5-11)14(16)17/h3-9,13H,1H2,2H3/b9-6-.
What are the key properties of [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate?
[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate has a molecular weight of 247.25 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate is sourced from PubChem (CID 72545467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).