(3-methylphenyl)methyl 3-cyanopropanoate

C12H13NO2 — CID 94254861

IUPAC(3-methylphenyl)methyl 3-cyanopropanoate
SMILESCc1cccc(COC(=O)CCC#N)c1
InChIInChI=1S/C12H13NO2/c1-10-4-2-5-11(8-10)9-15-12(14)6-3-7-13/h2,4-5,8H,3,6,9H2,1H3
InChIKeyKYRQKHOBEPHGAQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.34
Rot. Bonds4

About (3-methylphenyl)methyl 3-cyanopropanoate

(3-methylphenyl)methyl 3-cyanopropanoate (PubChem CID 94254861) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3-methylphenyl)methyl 3-cyanopropanoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 3-cyanopropanoate
PubChem CID94254861
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3-methylphenyl)methyl 3-cyanopropanoate
SMILESCc1cccc(COC(=O)CCC#N)c1
InChIInChI=1S/C12H13NO2/c1-10-4-2-5-11(8-10)9-15-12(14)6-3-7-13/h2,4-5,8H,3,6,9H2,1H3
InChIKeyKYRQKHOBEPHGAQ-UHFFFAOYSA-N
XLogP2.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
benzyl 3-cyanopropanoate
CID 14568318
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
CID 158070413
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
CID 8574720
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
(3-methylphenyl)methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327909
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
CID 33051733
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879494

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 3-cyanopropanoate?
The IUPAC name of (3-methylphenyl)methyl 3-cyanopropanoate (CID 94254861) is (3-methylphenyl)methyl 3-cyanopropanoate.
What is the SMILES notation for (3-methylphenyl)methyl 3-cyanopropanoate?
The canonical SMILES for (3-methylphenyl)methyl 3-cyanopropanoate is Cc1cccc(COC(=O)CCC#N)c1.
What is the InChIKey of (3-methylphenyl)methyl 3-cyanopropanoate?
The InChIKey is KYRQKHOBEPHGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-10-4-2-5-11(8-10)9-15-12(14)6-3-7-13/h2,4-5,8H,3,6,9H2,1H3.
What are the key properties of (3-methylphenyl)methyl 3-cyanopropanoate?
(3-methylphenyl)methyl 3-cyanopropanoate has a molecular weight of 203.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 3-cyanopropanoate is sourced from PubChem (CID 94254861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).