1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C13H8ClNO3S — CID 4611657

IUPAC1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1
InChIInChI=1S/C13H8ClNO3S/c14-13-8-7-12(19-13)11(16)6-3-9-1-4-10(5-2-9)15(17)18/h1-8H
InChIKeyZZOMJYSAPLCXPF-UHFFFAOYSA-N
MW293.73 g/mol
LogP4.21
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 4611657) has the molecular formula C13H8ClNO3S and a molecular weight of 293.73 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID4611657
Molecular FormulaC13H8ClNO3S
Molecular Weight293.73 g/mol
Exact Mass292.99
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1
InChIInChI=1S/C13H8ClNO3S/c14-13-8-7-12(19-13)11(16)6-3-9-1-4-10(5-2-9)15(17)18/h1-8H
InChIKeyZZOMJYSAPLCXPF-UHFFFAOYSA-N
XLogP4.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 54.21
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

1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 47104477
1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4507723
3-[4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 73064985
(E)-1-(5-chlorothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 6214450
methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
CID 3596046
(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19556949
2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6179798
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 4005175
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 4611657) is 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is ZZOMJYSAPLCXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3S/c14-13-8-7-12(19-13)11(16)6-3-9-1-4-10(5-2-9)15(17)18/h1-8H.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 293.73 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4611657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).