methyl 3-(4-cyanoanilino)propanoate

C11H12N2O2 — CID 43243076

IUPACmethyl 3-(4-cyanoanilino)propanoate
SMILESCOC(=O)CCNc1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O2/c1-15-11(14)6-7-13-10-4-2-9(8-12)3-5-10/h2-5,13H,6-7H2,1H3
InChIKeyONJHRDRUAMJVDV-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.53
Rot. Bonds4

About methyl 3-(4-cyanoanilino)propanoate

methyl 3-(4-cyanoanilino)propanoate (PubChem CID 43243076) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 3-(4-cyanoanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyanoanilino)propanoate
PubChem CID43243076
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 3-(4-cyanoanilino)propanoate
SMILESCOC(=O)CCNc1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O2/c1-15-11(14)6-7-13-10-4-2-9(8-12)3-5-10/h2-5,13H,6-7H2,1H3
InChIKeyONJHRDRUAMJVDV-UHFFFAOYSA-N
XLogP1.53
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
3-(4-cyanoanilino)-N-methylpropanamide
CID 60967721
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
N-tert-butyl-3-(4-cyanoanilino)propanamide
CID 109031416
3-(4-cyanoanilino)-N,N-diethylpropanamide
CID 54936059
3-(4-acetamidoanilino)-N-(4-cyanophenyl)propanamide
CID 109041283
3-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040577
methyl 3-(4-formylanilino)propanoate
CID 21163305
N-[2-(4-cyanoanilino)ethyl]acetamide
CID 43401184
4-[(3-oxo-3-phenylpropyl)amino]benzonitrile
CID 94268936
3-(4-cyanoanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039917
4-(4-cyanoanilino)-N,N-dimethylbutanamide
CID 54983863

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyanoanilino)propanoate?
The IUPAC name of methyl 3-(4-cyanoanilino)propanoate (CID 43243076) is methyl 3-(4-cyanoanilino)propanoate.
What is the SMILES notation for methyl 3-(4-cyanoanilino)propanoate?
The canonical SMILES for methyl 3-(4-cyanoanilino)propanoate is COC(=O)CCNc1ccc(C#N)cc1.
What is the InChIKey of methyl 3-(4-cyanoanilino)propanoate?
The InChIKey is ONJHRDRUAMJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-15-11(14)6-7-13-10-4-2-9(8-12)3-5-10/h2-5,13H,6-7H2,1H3.
What are the key properties of methyl 3-(4-cyanoanilino)propanoate?
methyl 3-(4-cyanoanilino)propanoate has a molecular weight of 204.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyanoanilino)propanoate is sourced from PubChem (CID 43243076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).