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

C10H6N2O6 — CID 171018593

IUPAC2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid
SMILESN#Cc1cc([N+](=O)[O-])c(C=O)cc1C(O)C(=O)O
InChIInChI=1S/C10H6N2O6/c11-3-5-2-8(12(17)18)6(4-13)1-7(5)9(14)10(15)16/h1-2,4,9,14H,(H,15,16)
InChIKeyWRCSKAAPFKEYDM-UHFFFAOYSA-N
MW250.17 g/mol
LogP0.40
Rot. Bonds4

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

2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid (PubChem CID 171018593) has the molecular formula C10H6N2O6 and a molecular weight of 250.17 g/mol. Its IUPAC name is 2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid
PubChem CID171018593
Molecular FormulaC10H6N2O6
Molecular Weight250.17 g/mol
Exact Mass250.02
IUPAC Name2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid
SMILESN#Cc1cc([N+](=O)[O-])c(C=O)cc1C(O)C(=O)O
InChIInChI=1S/C10H6N2O6/c11-3-5-2-8(12(17)18)6(4-13)1-7(5)9(14)10(15)16/h1-2,4,9,14H,(H,15,16)
InChIKeyWRCSKAAPFKEYDM-UHFFFAOYSA-N
XLogP0.40
TPSA141.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-4-(difluoromethoxy)-5-formylphenyl]-2-hydroxyacetic acid
CID 171030869
2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267
2,4-diformyl-5-nitrobenzonitrile
CID 170996405
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 170996061
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
2-(2,5-difluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 119021216
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid
CID 171017521
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 171027356
2-(2-fluoro-5-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 131566605

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid (CID 171018593) is 2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid is N#Cc1cc([N+](=O)[O-])c(C=O)cc1C(O)C(=O)O.
What is the InChIKey of 2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid?
The InChIKey is WRCSKAAPFKEYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O6/c11-3-5-2-8(12(17)18)6(4-13)1-7(5)9(14)10(15)16/h1-2,4,9,14H,(H,15,16).
What are the key properties of 2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid?
2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid has a molecular weight of 250.17 g/mol, XLogP of 0.40, 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-formyl-4-nitrophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 171018593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).