2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid

C10H8N2O5 — CID 170996061

IUPAC2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
SMILESCc1c(C#N)cc(C(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-5-7(4-11)2-6(9(13)10(14)15)3-8(5)12(16)17/h2-3,9,13H,1H3,(H,14,15)
InChIKeyXMWUXFRHYZYMKJ-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.89
Rot. Bonds3

About 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid

2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 170996061) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
PubChem CID170996061
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
SMILESCc1c(C#N)cc(C(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-5-7(4-11)2-6(9(13)10(14)15)3-8(5)12(16)17/h2-3,9,13H,1H3,(H,14,15)
InChIKeyXMWUXFRHYZYMKJ-UHFFFAOYSA-N
XLogP0.89
TPSA124.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.89
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

(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
2-methyl-3,5-dinitrobenzonitrile
CID 23009745
2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267
2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015674
2-(4-bromo-3-fluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131270724
2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 170996317
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid
CID 117300911
2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid
CID 171018593
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
2-(2,4-dimethyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 119002363
2-hydroxy-2-(3-nitro-4-trimethylsilyloxyphenyl)acetic acid
CID 167740793

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid (CID 170996061) is 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid is Cc1c(C#N)cc(C(O)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is XMWUXFRHYZYMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-5-7(4-11)2-6(9(13)10(14)15)3-8(5)12(16)17/h2-3,9,13H,1H3,(H,14,15).
What are the key properties of 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid?
2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid has a molecular weight of 236.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 170996061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).