2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid

C9H9NO6 — CID 134655858

IUPAC2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
SMILESCOc1cc(C(O)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6/c1-16-7-4-5(8(11)9(12)13)2-3-6(7)10(14)15/h2-4,8,11H,1H3,(H,12,13)
InChIKeyWCOCPMLTAXZYTI-UHFFFAOYSA-N
MW227.17 g/mol
LogP0.72
Rot. Bonds4

About 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid

2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid (PubChem CID 134655858) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
PubChem CID134655858
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
SMILESCOc1cc(C(O)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6/c1-16-7-4-5(8(11)9(12)13)2-3-6(7)10(14)15/h2-4,8,11H,1H3,(H,12,13)
InChIKeyWCOCPMLTAXZYTI-UHFFFAOYSA-N
XLogP0.72
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 50.72
H-Bond Donors ≤ 52
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

2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid
CID 175562420
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
2-hydroxy-2-(3-nitro-4-trimethylsilyloxyphenyl)acetic acid
CID 167740793
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid
CID 167720163
2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid?
The IUPAC name of 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid (CID 134655858) is 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid is COc1cc(C(O)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid?
The InChIKey is WCOCPMLTAXZYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-16-7-4-5(8(11)9(12)13)2-3-6(7)10(14)15/h2-4,8,11H,1H3,(H,12,13).
What are the key properties of 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid?
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid has a molecular weight of 227.17 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid is sourced from PubChem (CID 134655858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).