1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone

C14H12BrNO4S — CID 36992788

IUPAC1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone
SMILESCc1ccc([N+](=O)[O-])c(C)c1OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrNO4S/c1-8-3-4-10(16(18)19)9(2)14(8)20-7-11(17)12-5-6-13(15)21-12/h3-6H,7H2,1-2H3
InChIKeyBICCFEQFOJHODR-UHFFFAOYSA-N
MW370.22 g/mol
LogP4.30
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone

1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone (PubChem CID 36992788) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone
PubChem CID36992788
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone
SMILESCc1ccc([N+](=O)[O-])c(C)c1OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrNO4S/c1-8-3-4-10(16(18)19)9(2)14(8)20-7-11(17)12-5-6-13(15)21-12/h3-6H,7H2,1-2H3
InChIKeyBICCFEQFOJHODR-UHFFFAOYSA-N
XLogP4.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 79843602
2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 62033264
1-(5-bromothiophen-2-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 43411918
5-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 1245199
2-(2-chloro-6-nitrophenoxy)-1-(5-ethylthiophen-2-yl)ethanone
CID 103764386
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990337
1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43425734
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2680087
2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
CID 114252570
1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60975117
1-(5-bromothiophen-2-yl)-2-[4-(2-methoxyethyl)phenoxy]ethanone
CID 43413943
2-bromo-5-[(2-methyl-3-nitrophenoxy)methyl]thiophene
CID 47214173

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone (CID 36992788) is 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone is Cc1ccc([N+](=O)[O-])c(C)c1OCC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone?
The InChIKey is BICCFEQFOJHODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-8-3-4-10(16(18)19)9(2)14(8)20-7-11(17)12-5-6-13(15)21-12/h3-6H,7H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone?
1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone has a molecular weight of 370.22 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone is sourced from PubChem (CID 36992788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).