3-(4-hydroxy-3-nitrophenyl)benzaldehyde

C13H9NO4 — CID 53221609

IUPAC3-(4-hydroxy-3-nitrophenyl)benzaldehyde
SMILESO=Cc1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9NO4/c15-8-9-2-1-3-10(6-9)11-4-5-13(16)12(7-11)14(17)18/h1-8,16H
InChIKeyNRQLDXHFDRASMM-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.78
Rot. Bonds3

About 3-(4-hydroxy-3-nitrophenyl)benzaldehyde

3-(4-hydroxy-3-nitrophenyl)benzaldehyde (PubChem CID 53221609) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-(4-hydroxy-3-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name3-(4-hydroxy-3-nitrophenyl)benzaldehyde
PubChem CID53221609
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name3-(4-hydroxy-3-nitrophenyl)benzaldehyde
SMILESO=Cc1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9NO4/c15-8-9-2-1-3-10(6-9)11-4-5-13(16)12(7-11)14(17)18/h1-8,16H
InChIKeyNRQLDXHFDRASMM-UHFFFAOYSA-N
XLogP2.78
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.78
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'}

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Related Compounds

4-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221610
4-hydroxy-3-nitrobenzaldehyde
CID 18169
3-(4-chloro-3-nitrophenyl)benzaldehyde
CID 82039643
2-nitro-4-phenylphenol
CID 13447
3-(4-nitrophenyl)benzaldehyde
CID 46193459
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
ethane;2-nitro-4-phenylphenol
CID 142062484
1-[3-(4-hydroxy-3-nitrophenyl)phenyl]ethanone
CID 53221641
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
4-(3,4-difluorophenyl)-2-nitrophenol
CID 53221636
3-(3-acetyl-4-hydroxyphenyl)benzaldehyde
CID 23004902
6-(4-hydroxy-3-nitrophenyl)naphthalen-2-ol
CID 71089393

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-nitrophenyl)benzaldehyde?
The IUPAC name of 3-(4-hydroxy-3-nitrophenyl)benzaldehyde (CID 53221609) is 3-(4-hydroxy-3-nitrophenyl)benzaldehyde.
What is the SMILES notation for 3-(4-hydroxy-3-nitrophenyl)benzaldehyde?
The canonical SMILES for 3-(4-hydroxy-3-nitrophenyl)benzaldehyde is O=Cc1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(4-hydroxy-3-nitrophenyl)benzaldehyde?
The InChIKey is NRQLDXHFDRASMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-8-9-2-1-3-10(6-9)11-4-5-13(16)12(7-11)14(17)18/h1-8,16H.
What are the key properties of 3-(4-hydroxy-3-nitrophenyl)benzaldehyde?
3-(4-hydroxy-3-nitrophenyl)benzaldehyde has a molecular weight of 243.22 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-nitrophenyl)benzaldehyde is sourced from PubChem (CID 53221609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).