3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one

C14H12ClNO3S — CID 86081222

IUPAC3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one
SMILESO=C(CC(C[N+](=O)[O-])c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C14H12ClNO3S/c15-12-5-3-10(4-6-12)11(9-16(18)19)8-13(17)14-2-1-7-20-14/h1-7,11H,8-9H2
InChIKeyRMVTXMGIVTVLMF-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.03
Rot. Bonds6

About 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one

3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one (PubChem CID 86081222) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one
PubChem CID86081222
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one
SMILESO=C(CC(C[N+](=O)[O-])c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C14H12ClNO3S/c15-12-5-3-10(4-6-12)11(9-16(18)19)8-13(17)14-2-1-7-20-14/h1-7,11H,8-9H2
InChIKeyRMVTXMGIVTVLMF-UHFFFAOYSA-N
XLogP4.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
CID 71614375
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 134854320
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(3S)-3-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 717591
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one
CID 132851496
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94290696
N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide
CID 42956084
N-[(1S)-1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide
CID 39920108

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one (CID 86081222) is 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one is O=C(CC(C[N+](=O)[O-])c1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one?
The InChIKey is RMVTXMGIVTVLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c15-12-5-3-10(4-6-12)11(9-16(18)19)8-13(17)14-2-1-7-20-14/h1-7,11H,8-9H2.
What are the key properties of 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one?
3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one has a molecular weight of 309.77 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 86081222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).