(E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C22H15NO3 — CID 101015152

IUPAC(E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H15NO3/c24-21(13-12-15-6-5-7-16(14-15)23(25)26)22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-14,22H/b13-12+
InChIKeyITNCZMYWJPOCPR-OUKQBFOZSA-N
MW341.37 g/mol
LogP4.99
Rot. Bonds4

About (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 101015152) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID101015152
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Name(E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H15NO3/c24-21(13-12-15-6-5-7-16(14-15)23(25)26)22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-14,22H/b13-12+
InChIKeyITNCZMYWJPOCPR-OUKQBFOZSA-N
XLogP4.99
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.99
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

3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 69437134
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
CID 92900023
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 56507188
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478

Frequently Asked Questions

What is the IUPAC name of (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 101015152) is (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is ITNCZMYWJPOCPR-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H15NO3/c24-21(13-12-15-6-5-7-16(14-15)23(25)26)22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-14,22H/b13-12+.
What are the key properties of (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 341.37 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(9H-fluoren-9-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 101015152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).