4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde

C8H5NO4S — CID 169485355

IUPAC4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde
SMILESO=Cc1cc(C#CCO)c([N+](=O)[O-])s1
InChIInChI=1S/C8H5NO4S/c10-3-1-2-6-4-7(5-11)14-8(6)9(12)13/h4-5,10H,3H2
InChIKeyUONHZBYCPVATID-UHFFFAOYSA-N
MW211.20 g/mol
LogP0.81
Rot. Bonds2

About 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde

4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde (PubChem CID 169485355) has the molecular formula C8H5NO4S and a molecular weight of 211.20 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde
PubChem CID169485355
Molecular FormulaC8H5NO4S
Molecular Weight211.20 g/mol
Exact Mass210.99
IUPAC Name4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde
SMILESO=Cc1cc(C#CCO)c([N+](=O)[O-])s1
InChIInChI=1S/C8H5NO4S/c10-3-1-2-6-4-7(5-11)14-8(6)9(12)13/h4-5,10H,3H2
InChIKeyUONHZBYCPVATID-UHFFFAOYSA-N
XLogP0.81
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
CID 170463015
5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
CID 169485531
4-(4-bromo-1,2-dihydroxybutyl)-5-nitrothiophene-2-carbaldehyde
CID 171892506
2-(3-hydroxyprop-1-ynyl)-4-nitrobenzoic acid
CID 169485707
2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid
CID 169485708
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
CID 169485357
3-(3-fluoro-4-nitrophenyl)prop-2-yn-1-ol
CID 169485314
4-chloro-3-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484924
4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
CID 169484946
4-fluoro-2-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 124707662
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde (CID 169485355) is 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde is O=Cc1cc(C#CCO)c([N+](=O)[O-])s1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde?
The InChIKey is UONHZBYCPVATID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO4S/c10-3-1-2-6-4-7(5-11)14-8(6)9(12)13/h4-5,10H,3H2.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde?
4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde has a molecular weight of 211.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde is sourced from PubChem (CID 169485355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).