(Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

C13H8ClNO4 — CID 6434728

IUPAC(Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])o1)c1ccccc1Cl
InChIInChI=1S/C13H8ClNO4/c14-11-4-2-1-3-10(11)12(16)7-5-9-6-8-13(19-9)15(17)18/h1-8H/b7-5-
InChIKeyXFXFHSCLIPSBKK-ALCCZGGFSA-N
MW277.66 g/mol
LogP3.74
Rot. Bonds4

About (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

(Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 6434728) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID6434728
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name(Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])o1)c1ccccc1Cl
InChIInChI=1S/C13H8ClNO4/c14-11-4-2-1-3-10(11)12(16)7-5-9-6-8-13(19-9)15(17)18/h1-8H/b7-5-
InChIKeyXFXFHSCLIPSBKK-ALCCZGGFSA-N
XLogP3.74
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 53.74
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'}

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Related Compounds

2-Propen-1-one, 1-(4-bromophenyl)-3-(5-nitro-2-furanyl)-
CID 5345780
(Z)-3-[5-(2-Chloro-5-nitro-phenyl)-furan-2-yl]-2-cyano-acrylamide
CID 867550
(E)-1-(2-methylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 137645968
1-(4-Ethylphenyl)-3-(5-nitro-2-furyl)-2-propen-1-one
CID 5345584
1-(4-Iodophenyl)-3-(5-nitro-2-furyl)-2-propen-1-one
CID 5345634
1-(4-Biphenylyl)-3-(5-nitro-2-furyl)-2-propen-1-one
CID 5345760
(E)-3-(3-chlorophenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5918115
(E)-3-(4-chlorophenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6149116
(2E)-2-[(5-nitrofuran-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 12331170
(E)-1-(3-methylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 137634793
(E)-1-(4-cyclohexylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 137640057
(E)-1-(4-tert-butylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 137650360

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 6434728) is (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is O=C(/C=C\c1ccc([N+](=O)[O-])o1)c1ccccc1Cl.
What is the InChIKey of (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is XFXFHSCLIPSBKK-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-11-4-2-1-3-10(11)12(16)7-5-9-6-8-13(19-9)15(17)18/h1-8H/b7-5-.
What are the key properties of (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 277.66 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6434728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).