2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde

C8H7NO5 — CID 4539189

IUPAC2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])cc(CO)c1O
InChIInChI=1S/C8H7NO5/c10-3-5-1-7(9(13)14)2-6(4-11)8(5)12/h1-3,11-12H,4H2
InChIKeyAHNFRIWEAWXCRY-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.61
Rot. Bonds3

About 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde

2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde (PubChem CID 4539189) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde
PubChem CID4539189
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])cc(CO)c1O
InChIInChI=1S/C8H7NO5/c10-3-5-1-7(9(13)14)2-6(4-11)8(5)12/h1-3,11-12H,4H2
InChIKeyAHNFRIWEAWXCRY-UHFFFAOYSA-N
XLogP0.61
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.61
H-Bond Donors ≤ 52
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'}

Analyze 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate
CID 163198830
3-formyl-2-hydroxy-5-nitrobenzoic acid
CID 23423382
3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde
CID 170487790
2-(hydroxymethyl)-6-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-4-nitrophenol
CID 164740747
2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde
CID 122681073
[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901884
2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile
CID 168550494
2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
CID 171019978
N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
CID 170489567
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde?
The IUPAC name of 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde (CID 4539189) is 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])cc(CO)c1O.
What is the InChIKey of 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde?
The InChIKey is AHNFRIWEAWXCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c10-3-5-1-7(9(13)14)2-6(4-11)8(5)12/h1-3,11-12H,4H2.
What are the key properties of 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde?
2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde has a molecular weight of 197.15 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde is sourced from PubChem (CID 4539189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).