2-(4-formyl-2-nitrophenyl)acetic acid

C9H7NO5 — CID 22931275

IUPAC2-(4-formyl-2-nitrophenyl)acetic acid
SMILESO=Cc1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO5/c11-5-6-1-2-7(4-9(12)13)8(3-6)10(14)15/h1-3,5H,4H2,(H,12,13)
InChIKeySSXNEMFWUKGYCB-UHFFFAOYSA-N
MW209.16 g/mol
LogP1.03
Rot. Bonds4

About 2-(4-formyl-2-nitrophenyl)acetic acid

2-(4-formyl-2-nitrophenyl)acetic acid (PubChem CID 22931275) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is 2-(4-formyl-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-formyl-2-nitrophenyl)acetic acid
PubChem CID22931275
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name2-(4-formyl-2-nitrophenyl)acetic acid
SMILESO=Cc1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO5/c11-5-6-1-2-7(4-9(12)13)8(3-6)10(14)15/h1-3,5H,4H2,(H,12,13)
InChIKeySSXNEMFWUKGYCB-UHFFFAOYSA-N
XLogP1.03
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 51.03
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'}

Analyze 2-(4-formyl-2-nitrophenyl)acetic acid 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

2-(4-formyl-2-nitrophenyl)acetamide
CID 87921397
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
CID 171014462
4-hydroxy-3-nitrobenzaldehyde
CID 18169
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
4-bromo-3-nitrobenzaldehyde
CID 808792
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
3-(4-formyl-2-nitrophenyl)-2,3-dihydroxypropanamide
CID 171868874
2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
CID 123757501

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-formyl-2-nitrophenyl)acetic acid (CID 22931275) is 2-(4-formyl-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-formyl-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-formyl-2-nitrophenyl)acetic acid is O=Cc1ccc(CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-formyl-2-nitrophenyl)acetic acid?
The InChIKey is SSXNEMFWUKGYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c11-5-6-1-2-7(4-9(12)13)8(3-6)10(14)15/h1-3,5H,4H2,(H,12,13).
What are the key properties of 2-(4-formyl-2-nitrophenyl)acetic acid?
2-(4-formyl-2-nitrophenyl)acetic acid has a molecular weight of 209.16 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-nitrophenyl)acetic acid is sourced from PubChem (CID 22931275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).