4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen

C10H6Br2N2O5S2 — CID 160631891

IUPAC4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen
SMILESN#N.O=C(O)c1cc(Br)cs1.O=Cc1cc(Br)cs1.O=O
InChIInChI=1S/C5H3BrO2S.C5H3BrOS.N2.O2/c6-3-1-4(5(7)8)9-2-3;6-4-1-5(2-7)8-3-4;2*1-2/h1-2H,(H,7,8);1-3H;;
InChIKeyRIAGAKWLWPHRIL-UHFFFAOYSA-N
MW458.11 g/mol
LogP4.63
Rot. Bonds2

About 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen

4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen (PubChem CID 160631891) has the molecular formula C10H6Br2N2O5S2 and a molecular weight of 458.11 g/mol. Its IUPAC name is 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen.

Molecular Properties

Compound Name4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen
PubChem CID160631891
Molecular FormulaC10H6Br2N2O5S2
Molecular Weight458.11 g/mol
Exact Mass455.81
IUPAC Name4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen
SMILESN#N.O=C(O)c1cc(Br)cs1.O=Cc1cc(Br)cs1.O=O
InChIInChI=1S/C5H3BrO2S.C5H3BrOS.N2.O2/c6-3-1-4(5(7)8)9-2-3;6-4-1-5(2-7)8-3-4;2*1-2/h1-2H,(H,7,8);1-3H;;
InChIKeyRIAGAKWLWPHRIL-UHFFFAOYSA-N
XLogP4.63
TPSA136.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.11
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

4-bromothiophene-2-carbaldehyde;methanol
CID 143080437
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CID 2757170
azepan-1-yl-(4-bromothiophen-2-yl)methanone
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CID 146371918
4-(4-bromophenyl)thiophene-2-carbaldehyde
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CID 2225157
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-bromothiophen-2-yl)methanone
CID 95588085
4-benzoylthiophene-2-carbaldehyde
CID 11746031
1-(4-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291002
3-(4-bromothiophen-2-yl)prop-2-enoyl azide
CID 76581155
(4-aminopiperidin-1-yl)-(4-bromothiophen-2-yl)methanone
CID 83558896

Frequently Asked Questions

What is the IUPAC name of 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen?
The IUPAC name of 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen (CID 160631891) is 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen.
What is the SMILES notation for 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen?
The canonical SMILES for 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen is N#N.O=C(O)c1cc(Br)cs1.O=Cc1cc(Br)cs1.O=O.
What is the InChIKey of 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen?
The InChIKey is RIAGAKWLWPHRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrO2S.C5H3BrOS.N2.O2/c6-3-1-4(5(7)8)9-2-3;6-4-1-5(2-7)8-3-4;2*1-2/h1-2H,(H,7,8);1-3H;;.
What are the key properties of 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen?
4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen has a molecular weight of 458.11 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromothiophene-2-carbaldehyde;4-bromothiophene-2-carboxylic acid;molecular nitrogen;molecular oxygen is sourced from PubChem (CID 160631891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).