2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone

C14H12BrNO4S — CID 79843602

IUPAC2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)COc2c(C)cc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H12BrNO4S/c1-8-5-10(15)6-11(16(18)19)14(8)20-7-12(17)13-4-3-9(2)21-13/h3-6H,7H2,1-2H3
InChIKeyVPCGCEMOWORZHC-UHFFFAOYSA-N
MW370.22 g/mol
LogP4.30
Rot. Bonds5

About 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone

2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 79843602) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
PubChem CID79843602
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)COc2c(C)cc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H12BrNO4S/c1-8-5-10(15)6-11(16(18)19)14(8)20-7-12(17)13-4-3-9(2)21-13/h3-6H,7H2,1-2H3
InChIKeyVPCGCEMOWORZHC-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-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 62033264
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 79843601
1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone
CID 36992788
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
CID 79844968
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80606234
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone (CID 79843602) is 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)COc2c(C)cc(Br)cc2[N+](=O)[O-])s1.
What is the InChIKey of 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is VPCGCEMOWORZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-8-5-10(15)6-11(16(18)19)14(8)20-7-12(17)13-4-3-9(2)21-13/h3-6H,7H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone?
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)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 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 79843602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).