2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene

C14H14BrNO3S — CID 63534712

IUPAC2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
SMILESCCc1ccc(COc2cc(CBr)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H14BrNO3S/c1-2-11-4-5-12(20-11)9-19-14-7-10(8-15)3-6-13(14)16(17)18/h3-7H,2,8-9H2,1H3
InChIKeyKCKMKEZNVLWRSI-UHFFFAOYSA-N
MW356.24 g/mol
LogP4.69
Rot. Bonds6

About 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene

2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene (PubChem CID 63534712) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
PubChem CID63534712
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
SMILESCCc1ccc(COc2cc(CBr)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H14BrNO3S/c1-2-11-4-5-12(20-11)9-19-14-7-10(8-15)3-6-13(14)16(17)18/h3-7H,2,8-9H2,1H3
InChIKeyKCKMKEZNVLWRSI-UHFFFAOYSA-N
XLogP4.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608
4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
CID 113473816
4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile
CID 63881772
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
CID 114850357
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705
4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene
CID 64748736
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene?
The IUPAC name of 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene (CID 63534712) is 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene?
The canonical SMILES for 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene is CCc1ccc(COc2cc(CBr)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene?
The InChIKey is KCKMKEZNVLWRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-2-11-4-5-12(20-11)9-19-14-7-10(8-15)3-6-13(14)16(17)18/h3-7H,2,8-9H2,1H3.
What are the key properties of 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene?
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene has a molecular weight of 356.24 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene is sourced from PubChem (CID 63534712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).