methyl 3-cyano-2-cyclopropyl-4-methylbenzoate

C13H13NO2 — CID 175864169

IUPACmethyl 3-cyano-2-cyclopropyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#N)c1C1CC1
InChIInChI=1S/C13H13NO2/c1-8-3-6-10(13(15)16-2)12(9-4-5-9)11(8)7-14/h3,6,9H,4-5H2,1-2H3
InChIKeyQQOLVEAMBPLZCT-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.53
Rot. Bonds2

About methyl 3-cyano-2-cyclopropyl-4-methylbenzoate

methyl 3-cyano-2-cyclopropyl-4-methylbenzoate (PubChem CID 175864169) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 3-cyano-2-cyclopropyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-cyclopropyl-4-methylbenzoate
PubChem CID175864169
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namemethyl 3-cyano-2-cyclopropyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#N)c1C1CC1
InChIInChI=1S/C13H13NO2/c1-8-3-6-10(13(15)16-2)12(9-4-5-9)11(8)7-14/h3,6,9H,4-5H2,1-2H3
InChIKeyQQOLVEAMBPLZCT-UHFFFAOYSA-N
XLogP2.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-cyano-4-methyl-2-sulfanylbenzoate
CID 130779310
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
CID 131491506
methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460213
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 4-cyano-3-iodo-2-methylbenzoate
CID 131168135
methyl 3-cyano-4-fluoro-2-hydroxybenzoate
CID 131165349
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-cyclopropyl-4-methylbenzoate?
The IUPAC name of methyl 3-cyano-2-cyclopropyl-4-methylbenzoate (CID 175864169) is methyl 3-cyano-2-cyclopropyl-4-methylbenzoate.
What is the SMILES notation for methyl 3-cyano-2-cyclopropyl-4-methylbenzoate?
The canonical SMILES for methyl 3-cyano-2-cyclopropyl-4-methylbenzoate is COC(=O)c1ccc(C)c(C#N)c1C1CC1.
What is the InChIKey of methyl 3-cyano-2-cyclopropyl-4-methylbenzoate?
The InChIKey is QQOLVEAMBPLZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8-3-6-10(13(15)16-2)12(9-4-5-9)11(8)7-14/h3,6,9H,4-5H2,1-2H3.
What are the key properties of methyl 3-cyano-2-cyclopropyl-4-methylbenzoate?
methyl 3-cyano-2-cyclopropyl-4-methylbenzoate has a molecular weight of 215.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-cyclopropyl-4-methylbenzoate is sourced from PubChem (CID 175864169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).