methyl 3-cyano-2-propan-2-yloxybenzoate

C12H13NO3 — CID 134655755

IUPACmethyl 3-cyano-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cccc(C#N)c1OC(C)C
InChIInChI=1S/C12H13NO3/c1-8(2)16-11-9(7-13)5-4-6-10(11)12(14)15-3/h4-6,8H,1-3H3
InChIKeyGEUFWJJWSFXULS-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.13
Rot. Bonds3

About methyl 3-cyano-2-propan-2-yloxybenzoate

methyl 3-cyano-2-propan-2-yloxybenzoate (PubChem CID 134655755) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-cyano-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-propan-2-yloxybenzoate
PubChem CID134655755
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-cyano-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cccc(C#N)c1OC(C)C
InChIInChI=1S/C12H13NO3/c1-8(2)16-11-9(7-13)5-4-6-10(11)12(14)15-3/h4-6,8H,1-3H3
InChIKeyGEUFWJJWSFXULS-UHFFFAOYSA-N
XLogP2.13
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-2-propan-2-yloxybenzoate
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methyl 3-cyano-2-propoxybenzoate
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methyl 5-cyano-8-methoxynaphthalene-1-carboxylate
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3-cyano-2-methoxycarbonylbenzoic acid
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2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
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(2-cyano-6-propan-2-ylphenyl) methyl carbonate
CID 134168255
methyl 5-cyanoisoquinoline-1-carboxylate
CID 82572062
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
methyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)benzoate
CID 14737844
2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
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methyl 3-chloro-2-cyanobenzoate
CID 55264601

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-cyano-2-propan-2-yloxybenzoate (CID 134655755) is methyl 3-cyano-2-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-cyano-2-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-cyano-2-propan-2-yloxybenzoate is COC(=O)c1cccc(C#N)c1OC(C)C.
What is the InChIKey of methyl 3-cyano-2-propan-2-yloxybenzoate?
The InChIKey is GEUFWJJWSFXULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)16-11-9(7-13)5-4-6-10(11)12(14)15-3/h4-6,8H,1-3H3.
What are the key properties of methyl 3-cyano-2-propan-2-yloxybenzoate?
methyl 3-cyano-2-propan-2-yloxybenzoate has a molecular weight of 219.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-propan-2-yloxybenzoate is sourced from PubChem (CID 134655755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).