methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate

C13H11NO2 — CID 143400611

IUPACmethyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C)cc2)C=C1C#N
InChIInChI=1S/C13H11NO2/c1-9-3-5-10(6-4-9)13(12(15)16-2)7-11(13)8-14/h3-7H,1-2H3
InChIKeyPHAFUVCOIGNLBO-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.87
Rot. Bonds2

About methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate

methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate (PubChem CID 143400611) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate
PubChem CID143400611
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namemethyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C)cc2)C=C1C#N
InChIInChI=1S/C13H11NO2/c1-9-3-5-10(6-4-9)13(12(15)16-2)7-11(13)8-14/h3-7H,1-2H3
InChIKeyPHAFUVCOIGNLBO-UHFFFAOYSA-N
XLogP1.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate?
The IUPAC name of methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate (CID 143400611) is methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate is COC(=O)C1(c2ccc(C)cc2)C=C1C#N.
What is the InChIKey of methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate?
The InChIKey is PHAFUVCOIGNLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-9-3-5-10(6-4-9)13(12(15)16-2)7-11(13)8-14/h3-7H,1-2H3.
What are the key properties of methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate?
methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-1-(4-methylphenyl)cycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 143400611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).