tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate

C15H17NO6 — CID 54719392

IUPACtert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(C(=O)OC(C)(C)C)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO6/c1-9(17)12(14(19)22-15(2,3)4)13(18)10-5-7-11(8-6-10)16(20)21/h5-8,18H,1-4H3/b13-12-
InChIKeyRCRGCYQHPOGRSG-SEYXRHQNSA-N
MW307.30 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate

tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 54719392) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID54719392
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Nametert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(C(=O)OC(C)(C)C)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO6/c1-9(17)12(14(19)22-15(2,3)4)13(18)10-5-7-11(8-6-10)16(20)21/h5-8,18H,1-4H3/b13-12-
InChIKeyRCRGCYQHPOGRSG-SEYXRHQNSA-N
XLogP2.79
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

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Related Compounds

copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione
CID 169308979
4-nitrobenzoic acid;trimethylsilane
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[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
CID 132576096
cesium;hydride;4-nitrobenzoic acid
CID 174438488
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
CID 22302815
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate
CID 21160620
2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate (CID 54719392) is tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate is CC(=O)/C(C(=O)OC(C)(C)C)=C(/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is RCRGCYQHPOGRSG-SEYXRHQNSA-N. The full InChI is InChI=1S/C15H17NO6/c1-9(17)12(14(19)22-15(2,3)4)13(18)10-5-7-11(8-6-10)16(20)21/h5-8,18H,1-4H3/b13-12-.
What are the key properties of tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate?
tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 307.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 54719392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).