4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid

C12H13NO4 — CID 67465958

IUPAC4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid
SMILESCOc1cc(OC(C)(C)C#N)ccc1C(=O)O
InChIInChI=1S/C12H13NO4/c1-12(2,7-13)17-8-4-5-9(11(14)15)10(6-8)16-3/h4-6H,1-3H3,(H,14,15)
InChIKeyHVLRZIIGDICVQL-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.07
Rot. Bonds4

About 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid

4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid (PubChem CID 67465958) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid
PubChem CID67465958
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid
SMILESCOc1cc(OC(C)(C)C#N)ccc1C(=O)O
InChIInChI=1S/C12H13NO4/c1-12(2,7-13)17-8-4-5-9(11(14)15)10(6-8)16-3/h4-6H,1-3H3,(H,14,15)
InChIKeyHVLRZIIGDICVQL-UHFFFAOYSA-N
XLogP2.07
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(2-cyanopropan-2-yloxy)benzoic acid
CID 67285473
4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-methoxybenzoic acid
CID 162506085
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate
CID 162746228
2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 82131291
2-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 82075391
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid?
The IUPAC name of 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid (CID 67465958) is 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid?
The canonical SMILES for 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid is COc1cc(OC(C)(C)C#N)ccc1C(=O)O.
What is the InChIKey of 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid?
The InChIKey is HVLRZIIGDICVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2,7-13)17-8-4-5-9(11(14)15)10(6-8)16-3/h4-6H,1-3H3,(H,14,15).
What are the key properties of 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid?
4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid has a molecular weight of 235.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid is sourced from PubChem (CID 67465958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).