(E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one

C17H15NO3 — CID 172775639

IUPAC(E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one
SMILESO=C(/C=C/CCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO3/c19-17(15-11-5-6-12-16(15)18(20)21)13-7-4-10-14-8-2-1-3-9-14/h1-3,5-9,11-13H,4,10H2/b13-7+
InChIKeyNOCDQXBFCQCHAJ-NTUHNPAUSA-N
MW281.31 g/mol
LogP3.97
Rot. Bonds6

About (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one

(E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one (PubChem CID 172775639) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one
PubChem CID172775639
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one
SMILESO=C(/C=C/CCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO3/c19-17(15-11-5-6-12-16(15)18(20)21)13-7-4-10-14-8-2-1-3-9-14/h1-3,5-9,11-13H,4,10H2/b13-7+
InChIKeyNOCDQXBFCQCHAJ-NTUHNPAUSA-N
XLogP3.97
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitro-4-(4-phenylbut-1-enyl)benzoic acid
CID 67344513
3-(methylamino)-1-(2-nitrophenyl)prop-2-en-1-one
CID 75609461
benzene;2-nitrobenzoic acid
CID 19891435
benzylazanium;2-nitrobenzoate
CID 139091257
(E)-1-(4-methylphenyl)-5-phenylpent-2-en-1-one
CID 162644983
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
sodium;hydride;2-nitrobenzoic acid
CID 173210089
N-(3-amino-3-oxopropyl)-2-nitro-N-(2-phenylethyl)benzamide
CID 54790194
(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9447942
(E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 23653024
N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide
CID 54790308

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one?
The IUPAC name of (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one (CID 172775639) is (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one.
What is the SMILES notation for (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one?
The canonical SMILES for (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one is O=C(/C=C/CCc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one?
The InChIKey is NOCDQXBFCQCHAJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H15NO3/c19-17(15-11-5-6-12-16(15)18(20)21)13-7-4-10-14-8-2-1-3-9-14/h1-3,5-9,11-13H,4,10H2/b13-7+.
What are the key properties of (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one?
(E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one has a molecular weight of 281.31 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one is sourced from PubChem (CID 172775639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).