1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone

C12H7Br2NO3S — CID 80536629

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])c1cc(Br)c(Br)s1
InChIInChI=1S/C12H7Br2NO3S/c13-8-6-11(19-12(8)14)10(16)5-7-3-1-2-4-9(7)15(17)18/h1-4,6H,5H2
InChIKeyACKVADKEOFCLFR-UHFFFAOYSA-N
MW405.07 g/mol
LogP4.61
Rot. Bonds4

About 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone

1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone (PubChem CID 80536629) has the molecular formula C12H7Br2NO3S and a molecular weight of 405.07 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone
PubChem CID80536629
Molecular FormulaC12H7Br2NO3S
Molecular Weight405.07 g/mol
Exact Mass402.85
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])c1cc(Br)c(Br)s1
InChIInChI=1S/C12H7Br2NO3S/c13-8-6-11(19-12(8)14)10(16)5-7-3-1-2-4-9(7)15(17)18/h1-4,6H,5H2
InChIKeyACKVADKEOFCLFR-UHFFFAOYSA-N
XLogP4.61
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.07
LogP ≤ 54.61
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-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone
CID 61055673
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone
CID 61056069
1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone
CID 61056070
1-(4-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone
CID 61055886
1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone
CID 61056068
1-(5-bromo-4-methylthiophen-2-yl)-2-(2-bromophenyl)ethanone
CID 114962510
1-(4,5-dibromothiophen-2-yl)-2-pyridin-3-ylethanone
CID 115799108
[3-(2-nitrophenyl)-2-oxopropyl]azanium
CID 143919677
2-(2-nitrophenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 65098515
2-(3-chloro-4-pyridinyl)-1-(4,5-dibromothiophen-2-yl)ethanone
CID 112655394

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone (CID 80536629) is 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone?
The InChIKey is ACKVADKEOFCLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NO3S/c13-8-6-11(19-12(8)14)10(16)5-7-3-1-2-4-9(7)15(17)18/h1-4,6H,5H2.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone?
1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone has a molecular weight of 405.07 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 80536629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).