3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid

C9H9NO6 — CID 112719952

IUPAC3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid
SMILESO=C(O)CCc1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C9H9NO6/c11-7-4-8(12)6(10(15)16)3-5(7)1-2-9(13)14/h3-4,11-12H,1-2H2,(H,13,14)
InChIKeySGDXUIFABPVKHD-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.02
Rot. Bonds4

About 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid

3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid (PubChem CID 112719952) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid
PubChem CID112719952
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid
SMILESO=C(O)CCc1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C9H9NO6/c11-7-4-8(12)6(10(15)16)3-5(7)1-2-9(13)14/h3-4,11-12H,1-2H2,(H,13,14)
InChIKeySGDXUIFABPVKHD-UHFFFAOYSA-N
XLogP1.02
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
4-(ethylaminomethyl)-6-nitrobenzene-1,3-diol
CID 112719991
2-ethyl-5-hydroxy-4-nitrobenzoic acid
CID 175023504
4-nitro-6-[(2-phenylhydrazinyl)methyl]benzene-1,3-diol
CID 169386178
3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid
CID 142948564
5-fluoro-2-[2-(methylamino)ethyl]-4-nitrophenol
CID 117305133
butanoic acid;2,4-dinitrophenol
CID 175085952
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
3-(2,4-difluoro-5-hydroxyphenyl)propanoic acid
CID 117290600

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid?
The IUPAC name of 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid (CID 112719952) is 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid is O=C(O)CCc1cc([N+](=O)[O-])c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid?
The InChIKey is SGDXUIFABPVKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c11-7-4-8(12)6(10(15)16)3-5(7)1-2-9(13)14/h3-4,11-12H,1-2H2,(H,13,14).
What are the key properties of 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid?
3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid has a molecular weight of 227.17 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 112719952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).