4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde

C15H13NO5 — CID 60884801

IUPAC4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(OCC(O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c17-9-11-6-7-15(13(8-11)16(19)20)21-10-14(18)12-4-2-1-3-5-12/h1-9,14,18H,10H2
InChIKeyGLUUDLZSWJKWEQ-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.52
Rot. Bonds6

About 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde

4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde (PubChem CID 60884801) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
PubChem CID60884801
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(OCC(O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c17-9-11-6-7-15(13(8-11)16(19)20)21-10-14(18)12-4-2-1-3-5-12/h1-9,14,18H,10H2
InChIKeyGLUUDLZSWJKWEQ-UHFFFAOYSA-N
XLogP2.52
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.52
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'}

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Related Compounds

2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol
CID 60880014
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
CID 67246445
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
3-nitro-4-propoxybenzaldehyde
CID 28690176
5-chloro-2-(2-hydroxy-2-phenylethoxy)benzaldehyde
CID 60884802
2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
CID 123757501

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde?
The IUPAC name of 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde (CID 60884801) is 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde is O=Cc1ccc(OCC(O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde?
The InChIKey is GLUUDLZSWJKWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-9-11-6-7-15(13(8-11)16(19)20)21-10-14(18)12-4-2-1-3-5-12/h1-9,14,18H,10H2.
What are the key properties of 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde?
4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde has a molecular weight of 287.27 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde is sourced from PubChem (CID 60884801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).