2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid

C10H8N2O6 — CID 171027267

IUPAC2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C(O)C(=O)O)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O6/c1-18-8-3-6(9(13)10(14)15)5(4-11)2-7(8)12(16)17/h2-3,9,13H,1H3,(H,14,15)
InChIKeyASRKICPAVHNTOF-UHFFFAOYSA-N
MW252.18 g/mol
LogP0.59
Rot. Bonds4

About 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid

2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 171027267) has the molecular formula C10H8N2O6 and a molecular weight of 252.18 g/mol. Its IUPAC name is 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
PubChem CID171027267
Molecular FormulaC10H8N2O6
Molecular Weight252.18 g/mol
Exact Mass252.04
IUPAC Name2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C(O)C(=O)O)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O6/c1-18-8-3-6(9(13)10(14)15)5(4-11)2-7(8)12(16)17/h2-3,9,13H,1H3,(H,14,15)
InChIKeyASRKICPAVHNTOF-UHFFFAOYSA-N
XLogP0.59
TPSA133.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid
CID 171018593
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 171027356
2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171008066
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 170996061
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid (CID 171027267) is 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid is COc1cc(C(O)C(=O)O)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is ASRKICPAVHNTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O6/c1-18-8-3-6(9(13)10(14)15)5(4-11)2-7(8)12(16)17/h2-3,9,13H,1H3,(H,14,15).
What are the key properties of 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid?
2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid has a molecular weight of 252.18 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 171027267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).