2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid

C10H8N2O5 — CID 170996317

IUPAC2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
SMILESCc1ccc([N+](=O)[O-])c(C#N)c1C(O)C(=O)O
InChIInChI=1S/C10H8N2O5/c1-5-2-3-7(12(16)17)6(4-11)8(5)9(13)10(14)15/h2-3,9,13H,1H3,(H,14,15)
InChIKeyRIOQRYNNTZOSJX-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.89
Rot. Bonds3

About 2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid

2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 170996317) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
PubChem CID170996317
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
SMILESCc1ccc([N+](=O)[O-])c(C#N)c1C(O)C(=O)O
InChIInChI=1S/C10H8N2O5/c1-5-2-3-7(12(16)17)6(4-11)8(5)9(13)10(14)15/h2-3,9,13H,1H3,(H,14,15)
InChIKeyRIOQRYNNTZOSJX-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

2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
2-bromo-3-methyl-6-nitrobenzonitrile
CID 131028364
3-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 170996061
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
CID 119013505
2-(2-fluoro-3,6-dimethylphenyl)-2-hydroxyacetic acid
CID 130967567
2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015674
2-(2,4-dimethyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 119002363
3-cyano-2-methoxy-4-nitrobenzoyl chloride
CID 171027217

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid (CID 170996317) is 2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid is Cc1ccc([N+](=O)[O-])c(C#N)c1C(O)C(=O)O.
What is the InChIKey of 2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is RIOQRYNNTZOSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-5-2-3-7(12(16)17)6(4-11)8(5)9(13)10(14)15/h2-3,9,13H,1H3,(H,14,15).
What are the key properties of 2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid?
2-(2-cyano-6-methyl-3-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-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 170996317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).