2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid

C11H10N2O4 — CID 134615279

IUPAC2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
SMILESCCc1c([N+](=O)[O-])ccc(C#N)c1CC(=O)O
InChIInChI=1S/C11H10N2O4/c1-2-8-9(5-11(14)15)7(6-12)3-4-10(8)13(16)17/h3-4H,2,5H2,1H3,(H,14,15)
InChIKeyNBURGGMBZFQBAR-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.66
Rot. Bonds4

About 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid

2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid (PubChem CID 134615279) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
PubChem CID134615279
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
SMILESCCc1c([N+](=O)[O-])ccc(C#N)c1CC(=O)O
InChIInChI=1S/C11H10N2O4/c1-2-8-9(5-11(14)15)7(6-12)3-4-10(8)13(16)17/h3-4H,2,5H2,1H3,(H,14,15)
InChIKeyNBURGGMBZFQBAR-UHFFFAOYSA-N
XLogP1.66
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
CID 135742914
2-(3-cyano-2-ethyl-6-formylphenyl)acetic acid
CID 135742903
2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
CID 170995800
2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
CID 134615287
2-[3-cyano-6-(difluoromethoxy)-2-ethylphenyl]acetic acid
CID 135742929
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
CID 131611730
ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
CID 134653466

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid?
The IUPAC name of 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid (CID 134615279) is 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid?
The canonical SMILES for 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid is CCc1c([N+](=O)[O-])ccc(C#N)c1CC(=O)O.
What is the InChIKey of 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid?
The InChIKey is NBURGGMBZFQBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-2-8-9(5-11(14)15)7(6-12)3-4-10(8)13(16)17/h3-4H,2,5H2,1H3,(H,14,15).
What are the key properties of 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid?
2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid has a molecular weight of 234.21 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid is sourced from PubChem (CID 134615279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).