(2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate

C15H15NO5 — CID 6110896

IUPAC(2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OC1CCCCC1=O
InChIInChI=1S/C15H15NO5/c17-13-7-3-4-8-14(13)21-15(18)10-9-11-5-1-2-6-12(11)16(19)20/h1-2,5-6,9-10,14H,3-4,7-8H2/b10-9+
InChIKeyXVLZFYAAJFLJOZ-MDZDMXLPSA-N
MW289.29 g/mol
LogP2.66
Rot. Bonds4

About (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate

(2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 6110896) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID6110896
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OC1CCCCC1=O
InChIInChI=1S/C15H15NO5/c17-13-7-3-4-8-14(13)21-15(18)10-9-11-5-1-2-6-12(11)16(19)20/h1-2,5-6,9-10,14H,3-4,7-8H2/b10-9+
InChIKeyXVLZFYAAJFLJOZ-MDZDMXLPSA-N
XLogP2.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate (CID 6110896) is (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1[N+](=O)[O-])OC1CCCCC1=O.
What is the InChIKey of (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is XVLZFYAAJFLJOZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H15NO5/c17-13-7-3-4-8-14(13)21-15(18)10-9-11-5-1-2-6-12(11)16(19)20/h1-2,5-6,9-10,14H,3-4,7-8H2/b10-9+.
What are the key properties of (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate?
(2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 289.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6110896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).