2-(3-cyanophenyl)-2-methylpentanedioic acid

C13H13NO4 — CID 117050144

IUPAC2-(3-cyanophenyl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C13H13NO4/c1-13(12(17)18,6-5-11(15)16)10-4-2-3-9(7-10)8-14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyKKGJHFVXBZXWJA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.77
Rot. Bonds5

About 2-(3-cyanophenyl)-2-methylpentanedioic acid

2-(3-cyanophenyl)-2-methylpentanedioic acid (PubChem CID 117050144) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-2-methylpentanedioic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-2-methylpentanedioic acid
PubChem CID117050144
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(3-cyanophenyl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C13H13NO4/c1-13(12(17)18,6-5-11(15)16)10-4-2-3-9(7-10)8-14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyKKGJHFVXBZXWJA-UHFFFAOYSA-N
XLogP1.77
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
2-(3-cyanophenyl)-2-methylbutanoyl chloride
CID 117047850
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile
CID 174930976
2-(4-chlorophenyl)-2-methylpentanedioic acid
CID 117050161
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
CID 117049839
2-(3-cyanophenyl)propan-2-ylphosphonic acid
CID 22677001
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
2-(3-hydroxyphenyl)-2-methylpentanoic acid
CID 150101497
benzonitrile;butanoic acid
CID 67781984
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-2-methylpentanedioic acid?
The IUPAC name of 2-(3-cyanophenyl)-2-methylpentanedioic acid (CID 117050144) is 2-(3-cyanophenyl)-2-methylpentanedioic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-2-methylpentanedioic acid?
The canonical SMILES for 2-(3-cyanophenyl)-2-methylpentanedioic acid is CC(CCC(=O)O)(C(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 2-(3-cyanophenyl)-2-methylpentanedioic acid?
The InChIKey is KKGJHFVXBZXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13(12(17)18,6-5-11(15)16)10-4-2-3-9(7-10)8-14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-cyanophenyl)-2-methylpentanedioic acid?
2-(3-cyanophenyl)-2-methylpentanedioic acid has a molecular weight of 247.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-2-methylpentanedioic acid is sourced from PubChem (CID 117050144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).