ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate

C15H18N2O4 — CID 2765118

IUPACethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O4/c1-2-21-15(18)11-12-7-9-16(10-8-12)13-3-5-14(6-4-13)17(19)20/h3-6,11H,2,7-10H2,1H3
InChIKeyCWNPOEUWKAVXMO-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate

ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate (PubChem CID 2765118) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate
PubChem CID2765118
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O4/c1-2-21-15(18)11-12-7-9-16(10-8-12)13-3-5-14(6-4-13)17(19)20/h3-6,11H,2,7-10H2,1H3
InChIKeyCWNPOEUWKAVXMO-UHFFFAOYSA-N
XLogP2.68
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate?
The IUPAC name of ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate (CID 2765118) is ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate?
The canonical SMILES for ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate is CCOC(=O)C=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate?
The InChIKey is CWNPOEUWKAVXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-21-15(18)11-12-7-9-16(10-8-12)13-3-5-14(6-4-13)17(19)20/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate?
ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate has a molecular weight of 290.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate is sourced from PubChem (CID 2765118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).