2-(2-cyanopropan-2-yloxy)benzoic acid

C11H11NO3 — CID 67285473

IUPAC2-(2-cyanopropan-2-yloxy)benzoic acid
SMILESCC(C)(C#N)Oc1ccccc1C(=O)O
InChIInChI=1S/C11H11NO3/c1-11(2,7-12)15-9-6-4-3-5-8(9)10(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyWTEMBPRZYWLMET-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.07
Rot. Bonds3

About 2-(2-cyanopropan-2-yloxy)benzoic acid

2-(2-cyanopropan-2-yloxy)benzoic acid (PubChem CID 67285473) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yloxy)benzoic acid
PubChem CID67285473
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(2-cyanopropan-2-yloxy)benzoic acid
SMILESCC(C)(C#N)Oc1ccccc1C(=O)O
InChIInChI=1S/C11H11NO3/c1-11(2,7-12)15-9-6-4-3-5-8(9)10(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyWTEMBPRZYWLMET-UHFFFAOYSA-N
XLogP2.07
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 137455638
2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid
CID 142693324
4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid
CID 67465958
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid
CID 161061967
2-(3-tert-butylsulfanylpropoxy)benzoic acid
CID 55180903
2-(2-hydroxy-2-phenylpropoxy)benzoic acid
CID 62374978
2-acetyloxybenzoic acid;ethene
CID 67877309
2-ethoxybenzoic acid;zinc
CID 172723273
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yloxy)benzoic acid?
The IUPAC name of 2-(2-cyanopropan-2-yloxy)benzoic acid (CID 67285473) is 2-(2-cyanopropan-2-yloxy)benzoic acid.
What is the SMILES notation for 2-(2-cyanopropan-2-yloxy)benzoic acid?
The canonical SMILES for 2-(2-cyanopropan-2-yloxy)benzoic acid is CC(C)(C#N)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-cyanopropan-2-yloxy)benzoic acid?
The InChIKey is WTEMBPRZYWLMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-11(2,7-12)15-9-6-4-3-5-8(9)10(13)14/h3-6H,1-2H3,(H,13,14).
What are the key properties of 2-(2-cyanopropan-2-yloxy)benzoic acid?
2-(2-cyanopropan-2-yloxy)benzoic acid has a molecular weight of 205.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yloxy)benzoic acid is sourced from PubChem (CID 67285473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).