2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid

C12H11NO3 — CID 134615313

IUPAC2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid
SMILESCCc1cc(C=O)c(CC(=O)O)cc1C#N
InChIInChI=1S/C12H11NO3/c1-2-8-3-11(7-14)9(5-12(15)16)4-10(8)6-13/h3-4,7H,2,5H2,1H3,(H,15,16)
InChIKeyNHVBVCLROOWMNK-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.56
Rot. Bonds4

About 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid

2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid (PubChem CID 134615313) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid
PubChem CID134615313
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid
SMILESCCc1cc(C=O)c(CC(=O)O)cc1C#N
InChIInChI=1S/C12H11NO3/c1-2-8-3-11(7-14)9(5-12(15)16)4-10(8)6-13/h3-4,7H,2,5H2,1H3,(H,15,16)
InChIKeyNHVBVCLROOWMNK-UHFFFAOYSA-N
XLogP1.56
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-ethyl-5-formylbenzoic acid
CID 119000282
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
2-(3-cyano-2-ethyl-6-formylphenyl)acetic acid
CID 135742903
2-(4-chloro-2-cyano-5-ethylphenyl)acetic acid
CID 118811192
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
2-(5-chloro-4-cyano-2-ethylphenyl)acetic acid
CID 131410900
methyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134613935
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
2-acetyl-5-ethyl-3-formylbenzonitrile
CID 171031089
2-(3-cyano-2-ethyl-4-formylphenyl)acetic acid
CID 135742901
2-(4-bromo-5-cyano-2-hydroxyphenyl)acetic acid
CID 118804843

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid?
The IUPAC name of 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid (CID 134615313) is 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid.
What is the SMILES notation for 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid?
The canonical SMILES for 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid is CCc1cc(C=O)c(CC(=O)O)cc1C#N.
What is the InChIKey of 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid?
The InChIKey is NHVBVCLROOWMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-8-3-11(7-14)9(5-12(15)16)4-10(8)6-13/h3-4,7H,2,5H2,1H3,(H,15,16).
What are the key properties of 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid?
2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid has a molecular weight of 217.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid is sourced from PubChem (CID 134615313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).