methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate

C8H12BrNO3S — CID 143525831

IUPACmethane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate
SMILESC.CONc1cc(Br)sc1C(=O)OC
InChIInChI=1S/C7H8BrNO3S.CH4/c1-11-7(10)6-4(9-12-2)3-5(8)13-6;/h3,9H,1-2H3;1H4
InChIKeyQCWQCKGIIYVJNB-UHFFFAOYSA-N
MW282.16 g/mol
LogP2.91
Rot. Bonds3

About methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate

methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate (PubChem CID 143525831) has the molecular formula C8H12BrNO3S and a molecular weight of 282.16 g/mol. Its IUPAC name is methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate
PubChem CID143525831
Molecular FormulaC8H12BrNO3S
Molecular Weight282.16 g/mol
Exact Mass280.97
IUPAC Namemethane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate
SMILESC.CONc1cc(Br)sc1C(=O)OC
InChIInChI=1S/C7H8BrNO3S.CH4/c1-11-7(10)6-4(9-12-2)3-5(8)13-6;/h3,9H,1-2H3;1H4
InChIKeyQCWQCKGIIYVJNB-UHFFFAOYSA-N
XLogP2.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate?
The IUPAC name of methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate (CID 143525831) is methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate.
What is the SMILES notation for methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate?
The canonical SMILES for methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate is C.CONc1cc(Br)sc1C(=O)OC.
What is the InChIKey of methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate?
The InChIKey is QCWQCKGIIYVJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3S.CH4/c1-11-7(10)6-4(9-12-2)3-5(8)13-6;/h3,9H,1-2H3;1H4.
What are the key properties of methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate?
methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate has a molecular weight of 282.16 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 5-bromo-3-(methoxyamino)thiophene-2-carboxylate is sourced from PubChem (CID 143525831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).