[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate

C13H13NO6 — CID 12969789

IUPAC[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C13H13NO6/c1-9(15)19-13(20-10(2)16)8-7-11-5-3-4-6-12(11)14(17)18/h3-8,13H,1-2H3/b8-7+
InChIKeyHKPMYJLSHLKQMZ-BQYQJAHWSA-N
MW279.25 g/mol
LogP2.06
Rot. Bonds5

About [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate

[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate (PubChem CID 12969789) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
PubChem CID12969789
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C13H13NO6/c1-9(15)19-13(20-10(2)16)8-7-11-5-3-4-6-12(11)14(17)18/h3-8,13H,1-2H3/b8-7+
InChIKeyHKPMYJLSHLKQMZ-BQYQJAHWSA-N
XLogP2.06
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 102182707
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
CID 66627035
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate
CID 69156209
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477

Frequently Asked Questions

What is the IUPAC name of [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate?
The IUPAC name of [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate (CID 12969789) is [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate is CC(=O)OC(/C=C/c1ccccc1[N+](=O)[O-])OC(C)=O.
What is the InChIKey of [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate?
The InChIKey is HKPMYJLSHLKQMZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO6/c1-9(15)19-13(20-10(2)16)8-7-11-5-3-4-6-12(11)14(17)18/h3-8,13H,1-2H3/b8-7+.
What are the key properties of [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate?
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate has a molecular weight of 279.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate is sourced from PubChem (CID 12969789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).