1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C13H9NO4 — CID 3118921

IUPAC1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C13H9NO4/c15-12(13-5-2-8-18-13)7-6-10-3-1-4-11(9-10)14(16)17/h1-9H
InChIKeyNSUYUXFCVIEMIN-UHFFFAOYSA-N
MW243.22 g/mol
LogP3.08
Rot. Bonds4

About 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one

1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 3118921) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID3118921
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C13H9NO4/c15-12(13-5-2-8-18-13)7-6-10-3-1-4-11(9-10)14(16)17/h1-9H
InChIKeyNSUYUXFCVIEMIN-UHFFFAOYSA-N
XLogP3.08
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-1-(furan-2-yl)-5-(3-nitrophenyl)penta-2,4-dien-1-one
CID 42643419
(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 6187791
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7945917
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 3118921) is 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is NSUYUXFCVIEMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-12(13-5-2-8-18-13)7-6-10-3-1-4-11(9-10)14(16)17/h1-9H.
What are the key properties of 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 243.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3118921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).