[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C17H20N2O5 — CID 2122810

IUPAC[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H20N2O5/c20-16(18-11-3-1-2-4-12-18)13-24-17(21)10-7-14-5-8-15(9-6-14)19(22)23/h5-10H,1-4,11-13H2/b10-7+
InChIKeyOGEAHKQUKCNXNN-JXMROGBWSA-N
MW332.36 g/mol
LogP2.55
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2122810) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2122810
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H20N2O5/c20-16(18-11-3-1-2-4-12-18)13-24-17(21)10-7-14-5-8-15(9-6-14)19(22)23/h5-10H,1-4,11-13H2/b10-7+
InChIKeyOGEAHKQUKCNXNN-JXMROGBWSA-N
XLogP2.55
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.55
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2122810) is [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is OGEAHKQUKCNXNN-JXMROGBWSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-16(18-11-3-1-2-4-12-18)13-24-17(21)10-7-14-5-8-15(9-6-14)19(22)23/h5-10H,1-4,11-13H2/b10-7+.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2122810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).