2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid

C10H8N2O6 — CID 171027356

IUPAC2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
SMILESCOc1c(C#N)cc([N+](=O)[O-])cc1C(O)C(=O)O
InChIInChI=1S/C10H8N2O6/c1-18-9-5(4-11)2-6(12(16)17)3-7(9)8(13)10(14)15/h2-3,8,13H,1H3,(H,14,15)
InChIKeyMJQDMFLBGWPZEH-UHFFFAOYSA-N
MW252.18 g/mol
LogP0.59
Rot. Bonds4

About 2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid

2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 171027356) has the molecular formula C10H8N2O6 and a molecular weight of 252.18 g/mol. Its IUPAC name is 2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
PubChem CID171027356
Molecular FormulaC10H8N2O6
Molecular Weight252.18 g/mol
Exact Mass252.04
IUPAC Name2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
SMILESCOc1c(C#N)cc([N+](=O)[O-])cc1C(O)C(=O)O
InChIInChI=1S/C10H8N2O6/c1-18-9-5(4-11)2-6(12(16)17)3-7(9)8(13)10(14)15/h2-3,8,13H,1H3,(H,14,15)
InChIKeyMJQDMFLBGWPZEH-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-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267
(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 125129452
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
CID 134657937
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid
CID 171018593
2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile
CID 59942419
3-cyano-4-methoxy-5-nitrobenzamide
CID 171031401
2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid
CID 171026875
2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 170996061

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid (CID 171027356) is 2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid is COc1c(C#N)cc([N+](=O)[O-])cc1C(O)C(=O)O.
What is the InChIKey of 2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is MJQDMFLBGWPZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O6/c1-18-9-5(4-11)2-6(12(16)17)3-7(9)8(13)10(14)15/h2-3,8,13H,1H3,(H,14,15).
What are the key properties of 2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid?
2-(3-cyano-2-methoxy-5-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-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 171027356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).