(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one

C15H9F2NO3 — CID 8832346

IUPAC(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])c1cc(F)ccc1F
InChIInChI=1S/C15H9F2NO3/c16-11-6-7-13(17)12(9-11)15(19)8-5-10-3-1-2-4-14(10)18(20)21/h1-9H/b8-5+
InChIKeyZHUMDWAAYFNWQE-VMPITWQZSA-N
MW289.24 g/mol
LogP3.77
Rot. Bonds4

About (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 8832346) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID8832346
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])c1cc(F)ccc1F
InChIInChI=1S/C15H9F2NO3/c16-11-6-7-13(17)12(9-11)15(19)8-5-10-3-1-2-4-14(10)18(20)21/h1-9H/b8-5+
InChIKeyZHUMDWAAYFNWQE-VMPITWQZSA-N
XLogP3.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.77
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

(E)-1-(2,4-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8826829
(E)-N-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 40650884
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72687855
(E)-1-(2,5-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8832351
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-3-(4-bromo-2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447988
(2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
CID 53376756
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 8832402
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one (CID 8832346) is (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])c1cc(F)ccc1F.
What is the InChIKey of (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is ZHUMDWAAYFNWQE-VMPITWQZSA-N. The full InChI is InChI=1S/C15H9F2NO3/c16-11-6-7-13(17)12(9-11)15(19)8-5-10-3-1-2-4-14(10)18(20)21/h1-9H/b8-5+.
What are the key properties of (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 289.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8832346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).