3-(3-hydroxypropoxy)-4-nitrobenzaldehyde

C10H11NO5 — CID 62115712

IUPAC3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCCCO)c1
InChIInChI=1S/C10H11NO5/c12-4-1-5-16-10-6-8(7-13)2-3-9(10)11(14)15/h2-3,6-7,12H,1,4-5H2
InChIKeyTXTFQCVWODSYSW-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.17
Rot. Bonds6

About 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde

3-(3-hydroxypropoxy)-4-nitrobenzaldehyde (PubChem CID 62115712) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
PubChem CID62115712
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCCCO)c1
InChIInChI=1S/C10H11NO5/c12-4-1-5-16-10-6-8(7-13)2-3-9(10)11(14)15/h2-3,6-7,12H,1,4-5H2
InChIKeyTXTFQCVWODSYSW-UHFFFAOYSA-N
XLogP1.17
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
CID 62114322
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
N-ethyl-3-(5-formyl-2-nitrophenoxy)propanamide
CID 62326492
4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
CID 19604125
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde?
The IUPAC name of 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde (CID 62115712) is 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde.
What is the SMILES notation for 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde?
The canonical SMILES for 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde is O=Cc1ccc([N+](=O)[O-])c(OCCCO)c1.
What is the InChIKey of 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde?
The InChIKey is TXTFQCVWODSYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c12-4-1-5-16-10-6-8(7-13)2-3-9(10)11(14)15/h2-3,6-7,12H,1,4-5H2.
What are the key properties of 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde?
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde has a molecular weight of 225.20 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropoxy)-4-nitrobenzaldehyde is sourced from PubChem (CID 62115712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).