5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde

C10H7NO4 — CID 169485531

IUPAC5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C#CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H7NO4/c12-5-1-2-8-3-4-10(11(14)15)9(6-8)7-13/h3-4,6-7,12H,5H2
InChIKeyQNQFKFJIRZLYOY-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.75
Rot. Bonds2

About 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde

5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde (PubChem CID 169485531) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
PubChem CID169485531
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C#CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H7NO4/c12-5-1-2-8-3-4-10(11(14)15)9(6-8)7-13/h3-4,6-7,12H,5H2
InChIKeyQNQFKFJIRZLYOY-UHFFFAOYSA-N
XLogP0.75
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(3-formyl-4-nitrophenyl)but-3-ynenitrile
CID 170475490
5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
CID 169485357
3-(3-fluoro-4-nitrophenyl)prop-2-yn-1-ol
CID 169485314
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
CID 169484946
3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
CID 169485471
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
CID 170466979
4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde
CID 169485355
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde (CID 169485531) is 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde is O=Cc1cc(C#CCO)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde?
The InChIKey is QNQFKFJIRZLYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c12-5-1-2-8-3-4-10(11(14)15)9(6-8)7-13/h3-4,6-7,12H,5H2.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde?
5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde has a molecular weight of 205.17 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde is sourced from PubChem (CID 169485531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).