3-(5-cyano-2-methylphenoxy)benzoic acid

C15H11NO3 — CID 107658929

IUPAC3-(5-cyano-2-methylphenoxy)benzoic acid
SMILESCc1ccc(C#N)cc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C15H11NO3/c1-10-5-6-11(9-16)7-14(10)19-13-4-2-3-12(8-13)15(17)18/h2-8H,1H3,(H,17,18)
InChIKeyAHYNVROSYNBKKC-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.36
Rot. Bonds3

About 3-(5-cyano-2-methylphenoxy)benzoic acid

3-(5-cyano-2-methylphenoxy)benzoic acid (PubChem CID 107658929) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(5-cyano-2-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-(5-cyano-2-methylphenoxy)benzoic acid
PubChem CID107658929
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name3-(5-cyano-2-methylphenoxy)benzoic acid
SMILESCc1ccc(C#N)cc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C15H11NO3/c1-10-5-6-11(9-16)7-14(10)19-13-4-2-3-12(8-13)15(17)18/h2-8H,1H3,(H,17,18)
InChIKeyAHYNVROSYNBKKC-UHFFFAOYSA-N
XLogP3.36
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653
3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659207
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-[(5-cyano-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61396265
3-[(4-cyano-6-methyl-2-pyridinyl)oxy]benzoic acid
CID 114770378
4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107658671
3-cyanobenzoic acid;silver
CID 88821173

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-methylphenoxy)benzoic acid?
The IUPAC name of 3-(5-cyano-2-methylphenoxy)benzoic acid (CID 107658929) is 3-(5-cyano-2-methylphenoxy)benzoic acid.
What is the SMILES notation for 3-(5-cyano-2-methylphenoxy)benzoic acid?
The canonical SMILES for 3-(5-cyano-2-methylphenoxy)benzoic acid is Cc1ccc(C#N)cc1Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-cyano-2-methylphenoxy)benzoic acid?
The InChIKey is AHYNVROSYNBKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-10-5-6-11(9-16)7-14(10)19-13-4-2-3-12(8-13)15(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 3-(5-cyano-2-methylphenoxy)benzoic acid?
3-(5-cyano-2-methylphenoxy)benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-methylphenoxy)benzoic acid is sourced from PubChem (CID 107658929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).