(E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

C15H10ClNO3 — CID 5377294

IUPAC(E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO3/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(9-2-11)17(19)20/h1-10H/b10-3+
InChIKeyJBXAGWCLKWPVFB-XCVCLJGOSA-N
MW287.70 g/mol
LogP4.14
Rot. Bonds4

About (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 5377294) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID5377294
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name(E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO3/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(9-2-11)17(19)20/h1-10H/b10-3+
InChIKeyJBXAGWCLKWPVFB-XCVCLJGOSA-N
XLogP4.14
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 54.14
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

4-Nitrochalcone
CID 5377323
2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-
CID 5369664
2-Nitrochalcone
CID 5337611
4-Nitrobenzil
CID 283893
1,2-Bis(4-nitrophenyl)ethane-1,2-dione
CID 1812008
4-Chloro-3-nitrobenzophenone
CID 41743
Methanone, (4-nitrophenyl)phenyl-
CID 70839
2-(4-Nitrophenyl)-1-phenylethanone
CID 234510
4'-Chloro-3'-nitroacetophenone
CID 79596
3-Nitrochalcone
CID 94862
4,4'-Dichloro-3,3'-dinitrobenzophenone
CID 348301
1-(4-Fluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 5346493

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 5377294) is (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is JBXAGWCLKWPVFB-XCVCLJGOSA-N. The full InChI is InChI=1S/C15H10ClNO3/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(9-2-11)17(19)20/h1-10H/b10-3+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 287.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5377294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).