[1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate

C13H13NO6 — CID 139920341

IUPAC[1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO6/c1-3-4-12(15)19-9(2)13(16)20-11-7-5-10(6-8-11)14(17)18/h3-9H,1-2H3/b4-3-
InChIKeyYQVSTHPIPGECRP-ARJAWSKDSA-N
MW279.25 g/mol
LogP2.01
Rot. Bonds5

About [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate

[1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate (PubChem CID 139920341) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate.

Molecular Properties

Compound Name[1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate
PubChem CID139920341
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name[1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO6/c1-3-4-12(15)19-9(2)13(16)20-11-7-5-10(6-8-11)14(17)18/h3-9H,1-2H3/b4-3-
InChIKeyYQVSTHPIPGECRP-ARJAWSKDSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate?
The IUPAC name of [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate (CID 139920341) is [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate.
What is the SMILES notation for [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate?
The canonical SMILES for [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate is C/C=C\C(=O)OC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate?
The InChIKey is YQVSTHPIPGECRP-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H13NO6/c1-3-4-12(15)19-9(2)13(16)20-11-7-5-10(6-8-11)14(17)18/h3-9H,1-2H3/b4-3-.
What are the key properties of [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate?
[1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate has a molecular weight of 279.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenoxy)-1-oxopropan-2-yl] (Z)-but-2-enoate is sourced from PubChem (CID 139920341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).