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

C17H13NO5 — CID 2346607

IUPACphenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1
InChIInChI=1S/C17H13NO5/c19-16(14-7-2-1-3-8-14)12-23-17(20)11-10-13-6-4-5-9-15(13)18(21)22/h1-11H,12H2/b11-10+
InChIKeyNRWDBDQKLBCTMY-ZHACJKMWSA-N
MW311.29 g/mol
LogP3.03
Rot. Bonds6

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

phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2346607) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2346607
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namephenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1
InChIInChI=1S/C17H13NO5/c19-16(14-7-2-1-3-8-14)12-23-17(20)11-10-13-6-4-5-9-15(13)18(21)22/h1-11H,12H2/b11-10+
InChIKeyNRWDBDQKLBCTMY-ZHACJKMWSA-N
XLogP3.03
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.03
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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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2367604
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2-nitrophenyl)prop-2-enoate
CID 4291252
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605089
2-phenoxyethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543840
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533844
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287779
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2346607) is phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is NRWDBDQKLBCTMY-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H13NO5/c19-16(14-7-2-1-3-8-14)12-23-17(20)11-10-13-6-4-5-9-15(13)18(21)22/h1-11H,12H2/b11-10+.
What are the key properties of phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate?
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 311.29 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2346607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).