propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate

C14H15NO5 — CID 70607709

IUPACpropyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C14H15NO5/c1-3-8-20-14(17)13(10(2)16)9-11-4-6-12(7-5-11)15(18)19/h4-7,9H,3,8H2,1-2H3/b13-9-
InChIKeyORJHCBKJPRBERD-LCYFTJDESA-N
MW277.28 g/mol
LogP2.52
Rot. Bonds6

About propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate

propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 70607709) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namepropyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID70607709
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namepropyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C14H15NO5/c1-3-8-20-14(17)13(10(2)16)9-11-4-6-12(7-5-11)15(18)19/h4-7,9H,3,8H2,1-2H3/b13-9-
InChIKeyORJHCBKJPRBERD-LCYFTJDESA-N
XLogP2.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
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
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
CID 46176846
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 71397058
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 135056228
(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518

Frequently Asked Questions

What is the IUPAC name of propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate (CID 70607709) is propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate is CCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(C)=O.
What is the InChIKey of propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is ORJHCBKJPRBERD-LCYFTJDESA-N. The full InChI is InChI=1S/C14H15NO5/c1-3-8-20-14(17)13(10(2)16)9-11-4-6-12(7-5-11)15(18)19/h4-7,9H,3,8H2,1-2H3/b13-9-.
What are the key properties of propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate?
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 277.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 70607709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).