propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

C14H15NO5 — CID 2306881

IUPACpropan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)OC(C)C
InChIInChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8-
InChIKeyKSZOTXZFYCRWQK-JYRVWZFOSA-N
MW277.28 g/mol
LogP2.52
Rot. Bonds5

About propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 2306881) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID2306881
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namepropan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)OC(C)C
InChIInChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8-
InChIKeyKSZOTXZFYCRWQK-JYRVWZFOSA-N
XLogP2.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (CID 2306881) is propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is CC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is KSZOTXZFYCRWQK-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8-.
What are the key properties of propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 277.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 2306881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).