1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone

C13H10ClNO3S — CID 103402199

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
SMILESCc1csc(C(=O)Cc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C13H10ClNO3S/c1-8-7-19-13(12(8)14)11(16)6-9-2-4-10(5-3-9)15(17)18/h2-5,7H,6H2,1H3
InChIKeyAJHAPHUCSDFXDA-UHFFFAOYSA-N
MW295.75 g/mol
LogP4.04
Rot. Bonds4

About 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone

1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 103402199) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
PubChem CID103402199
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
SMILESCc1csc(C(=O)Cc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C13H10ClNO3S/c1-8-7-19-13(12(8)14)11(16)6-9-2-4-10(5-3-9)15(17)18/h2-5,7H,6H2,1H3
InChIKeyAJHAPHUCSDFXDA-UHFFFAOYSA-N
XLogP4.04
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 54.04
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

1-(3-chloro-4-methylthiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 103407449
2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407561
1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
CID 79975958
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 61056907
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(3-chloro-4-methylthiophen-2-yl)-2-(5-ethyl-2-pyridinyl)ethanone
CID 103407809
2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407197
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
2-(3-chlorophenyl)-1-(2-methyl-5-nitrophenyl)ethanone
CID 62505296

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone (CID 103402199) is 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone is Cc1csc(C(=O)Cc2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is AJHAPHUCSDFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c1-8-7-19-13(12(8)14)11(16)6-9-2-4-10(5-3-9)15(17)18/h2-5,7H,6H2,1H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone?
1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 295.75 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 103402199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).