2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid

C14H15NO6 — CID 67188096

IUPAC2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H15NO6/c1-3-9(2)21-14(18)12(13(16)17)8-10-4-6-11(7-5-10)15(19)20/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyXNWGKPJFNOLTHA-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.40
Rot. Bonds6

About 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid

2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 67188096) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
PubChem CID67188096
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H15NO6/c1-3-9(2)21-14(18)12(13(16)17)8-10-4-6-11(7-5-10)15(19)20/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyXNWGKPJFNOLTHA-UHFFFAOYSA-N
XLogP2.40
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

propan-2-yl (2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 11747843
6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid
CID 67840488
butan-2-yl 4-nitrobenzoate
CID 591695
(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 173093646
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid
CID 69210901
7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid
CID 67840487
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid (CID 67188096) is 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid is CCC(C)OC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is XNWGKPJFNOLTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-3-9(2)21-14(18)12(13(16)17)8-10-4-6-11(7-5-10)15(19)20/h4-9H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 293.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 67188096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).