methyl 4-cyano-2-(2-methylphenyl)benzoate

C16H13NO2 — CID 11615778

IUPACmethyl 4-cyano-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(C#N)cc1-c1ccccc1C
InChIInChI=1S/C16H13NO2/c1-11-5-3-4-6-13(11)15-9-12(10-17)7-8-14(15)16(18)19-2/h3-9H,1-2H3
InChIKeyXAHOKSLTUGVQBL-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.32
Rot. Bonds2

About methyl 4-cyano-2-(2-methylphenyl)benzoate

methyl 4-cyano-2-(2-methylphenyl)benzoate (PubChem CID 11615778) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-cyano-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-(2-methylphenyl)benzoate
PubChem CID11615778
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Namemethyl 4-cyano-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(C#N)cc1-c1ccccc1C
InChIInChI=1S/C16H13NO2/c1-11-5-3-4-6-13(11)15-9-12(10-17)7-8-14(15)16(18)19-2/h3-9H,1-2H3
InChIKeyXAHOKSLTUGVQBL-UHFFFAOYSA-N
XLogP3.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
4-chloro-3-(2-methylphenyl)benzonitrile
CID 172914911
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
CID 23436218
methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290
methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate
CID 20699914
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 2-(2-acetylphenyl)-4-methylbenzoate
CID 143835405

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-cyano-2-(2-methylphenyl)benzoate (CID 11615778) is methyl 4-cyano-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-cyano-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-cyano-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(C#N)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-cyano-2-(2-methylphenyl)benzoate?
The InChIKey is XAHOKSLTUGVQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-11-5-3-4-6-13(11)15-9-12(10-17)7-8-14(15)16(18)19-2/h3-9H,1-2H3.
What are the key properties of methyl 4-cyano-2-(2-methylphenyl)benzoate?
methyl 4-cyano-2-(2-methylphenyl)benzoate has a molecular weight of 251.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 11615778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).