propyl 2-nitro-3-oxo-5-phenylpent-4-enoate

C14H15NO5 — CID 57044929

IUPACpropyl 2-nitro-3-oxo-5-phenylpent-4-enoate
SMILESCCCOC(=O)C(C(=O)C=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H15NO5/c1-2-10-20-14(17)13(15(18)19)12(16)9-8-11-6-4-3-5-7-11/h3-9,13H,2,10H2,1H3
InChIKeyKUBLVKCIMFFECK-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.87
Rot. Bonds7

About propyl 2-nitro-3-oxo-5-phenylpent-4-enoate

propyl 2-nitro-3-oxo-5-phenylpent-4-enoate (PubChem CID 57044929) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is propyl 2-nitro-3-oxo-5-phenylpent-4-enoate.

Molecular Properties

Compound Namepropyl 2-nitro-3-oxo-5-phenylpent-4-enoate
PubChem CID57044929
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namepropyl 2-nitro-3-oxo-5-phenylpent-4-enoate
SMILESCCCOC(=O)C(C(=O)C=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H15NO5/c1-2-10-20-14(17)13(15(18)19)12(16)9-8-11-6-4-3-5-7-11/h3-9,13H,2,10H2,1H3
InChIKeyKUBLVKCIMFFECK-UHFFFAOYSA-N
XLogP1.87
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.87
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': '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 propyl 2-nitro-3-oxo-5-phenylpent-4-enoate?
The IUPAC name of propyl 2-nitro-3-oxo-5-phenylpent-4-enoate (CID 57044929) is propyl 2-nitro-3-oxo-5-phenylpent-4-enoate.
What is the SMILES notation for propyl 2-nitro-3-oxo-5-phenylpent-4-enoate?
The canonical SMILES for propyl 2-nitro-3-oxo-5-phenylpent-4-enoate is CCCOC(=O)C(C(=O)C=Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of propyl 2-nitro-3-oxo-5-phenylpent-4-enoate?
The InChIKey is KUBLVKCIMFFECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-2-10-20-14(17)13(15(18)19)12(16)9-8-11-6-4-3-5-7-11/h3-9,13H,2,10H2,1H3.
What are the key properties of propyl 2-nitro-3-oxo-5-phenylpent-4-enoate?
propyl 2-nitro-3-oxo-5-phenylpent-4-enoate has a molecular weight of 277.28 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-nitro-3-oxo-5-phenylpent-4-enoate is sourced from PubChem (CID 57044929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).