2-(3-cyanophenyl)pentanoic acid

C12H13NO2 — CID 83042428

IUPAC2-(3-cyanophenyl)pentanoic acid
SMILESCCCC(C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C12H13NO2/c1-2-4-11(12(14)15)10-6-3-5-9(7-10)8-13/h3,5-7,11H,2,4H2,1H3,(H,14,15)
InChIKeyLDGAPNPWVYMMRX-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.53
Rot. Bonds4

About 2-(3-cyanophenyl)pentanoic acid

2-(3-cyanophenyl)pentanoic acid (PubChem CID 83042428) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3-cyanophenyl)pentanoic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)pentanoic acid
PubChem CID83042428
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(3-cyanophenyl)pentanoic acid
SMILESCCCC(C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C12H13NO2/c1-2-4-11(12(14)15)10-6-3-5-9(7-10)8-13/h3,5-7,11H,2,4H2,1H3,(H,14,15)
InChIKeyLDGAPNPWVYMMRX-UHFFFAOYSA-N
XLogP2.53
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-aminophenyl)pentanoic acid
CID 119088607
butane;3-pentan-2-ylbenzonitrile
CID 142253626
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile
CID 13223976
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile
CID 102107128
ethyl 2-(3-cyanophenoxy)-2-phenylacetate
CID 103601165
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
CID 115481101
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)pentanoic acid?
The IUPAC name of 2-(3-cyanophenyl)pentanoic acid (CID 83042428) is 2-(3-cyanophenyl)pentanoic acid.
What is the SMILES notation for 2-(3-cyanophenyl)pentanoic acid?
The canonical SMILES for 2-(3-cyanophenyl)pentanoic acid is CCCC(C(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 2-(3-cyanophenyl)pentanoic acid?
The InChIKey is LDGAPNPWVYMMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-4-11(12(14)15)10-6-3-5-9(7-10)8-13/h3,5-7,11H,2,4H2,1H3,(H,14,15).
What are the key properties of 2-(3-cyanophenyl)pentanoic acid?
2-(3-cyanophenyl)pentanoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)pentanoic acid is sourced from PubChem (CID 83042428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).