4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde

C9H10BrNO5S — CID 171892506

IUPAC4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde
SMILESO=Cc1cc(C(O)C(O)CCBr)c([N+](=O)[O-])s1
InChIInChI=1S/C9H10BrNO5S/c10-2-1-7(13)8(14)6-3-5(4-12)17-9(6)11(15)16/h3-4,7-8,13-14H,1-2H2
InChIKeyNHCXBUQWRDKPOI-UHFFFAOYSA-N
MW324.15 g/mol
LogP1.65
Rot. Bonds6

About 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde

4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde (PubChem CID 171892506) has the molecular formula C9H10BrNO5S and a molecular weight of 324.15 g/mol. Its IUPAC name is 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde
PubChem CID171892506
Molecular FormulaC9H10BrNO5S
Molecular Weight324.15 g/mol
Exact Mass322.95
IUPAC Name4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde
SMILESO=Cc1cc(C(O)C(O)CCBr)c([N+](=O)[O-])s1
InChIInChI=1S/C9H10BrNO5S/c10-2-1-7(13)8(14)6-3-5(4-12)17-9(6)11(15)16/h3-4,7-8,13-14H,1-2H2
InChIKeyNHCXBUQWRDKPOI-UHFFFAOYSA-N
XLogP1.65
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171892925
4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892972
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
CID 171891895
3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde
CID 171891436
4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde
CID 169485355
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
CID 171891883
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol
CID 171891999
4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892914
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892378
5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carbaldehyde
CID 171859577

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde?
The IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde (CID 171892506) is 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde.
What is the SMILES notation for 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde?
The canonical SMILES for 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde is O=Cc1cc(C(O)C(O)CCBr)c([N+](=O)[O-])s1.
What is the InChIKey of 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde?
The InChIKey is NHCXBUQWRDKPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO5S/c10-2-1-7(13)8(14)6-3-5(4-12)17-9(6)11(15)16/h3-4,7-8,13-14H,1-2H2.
What are the key properties of 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde?
4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde has a molecular weight of 324.15 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde is sourced from PubChem (CID 171892506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).