(2-aminoacetyl) 4-cyano-2-methylbenzoate

C11H10N2O3 — CID 175305017

IUPAC(2-aminoacetyl) 4-cyano-2-methylbenzoate
SMILESCc1cc(C#N)ccc1C(=O)OC(=O)CN
InChIInChI=1S/C11H10N2O3/c1-7-4-8(5-12)2-3-9(7)11(15)16-10(14)6-13/h2-4H,6,13H2,1H3
InChIKeyMDNPHZZVJFPNCR-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.51
Rot. Bonds2

About (2-aminoacetyl) 4-cyano-2-methylbenzoate

(2-aminoacetyl) 4-cyano-2-methylbenzoate (PubChem CID 175305017) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2-aminoacetyl) 4-cyano-2-methylbenzoate.

Molecular Properties

Compound Name(2-aminoacetyl) 4-cyano-2-methylbenzoate
PubChem CID175305017
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(2-aminoacetyl) 4-cyano-2-methylbenzoate
SMILESCc1cc(C#N)ccc1C(=O)OC(=O)CN
InChIInChI=1S/C11H10N2O3/c1-7-4-8(5-12)2-3-9(7)11(15)16-10(14)6-13/h2-4H,6,13H2,1H3
InChIKeyMDNPHZZVJFPNCR-UHFFFAOYSA-N
XLogP0.51
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 4-cyano-2-methylbenzoate?
The IUPAC name of (2-aminoacetyl) 4-cyano-2-methylbenzoate (CID 175305017) is (2-aminoacetyl) 4-cyano-2-methylbenzoate.
What is the SMILES notation for (2-aminoacetyl) 4-cyano-2-methylbenzoate?
The canonical SMILES for (2-aminoacetyl) 4-cyano-2-methylbenzoate is Cc1cc(C#N)ccc1C(=O)OC(=O)CN.
What is the InChIKey of (2-aminoacetyl) 4-cyano-2-methylbenzoate?
The InChIKey is MDNPHZZVJFPNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-4-8(5-12)2-3-9(7)11(15)16-10(14)6-13/h2-4H,6,13H2,1H3.
What are the key properties of (2-aminoacetyl) 4-cyano-2-methylbenzoate?
(2-aminoacetyl) 4-cyano-2-methylbenzoate has a molecular weight of 218.21 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 4-cyano-2-methylbenzoate is sourced from PubChem (CID 175305017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).