methyl 2-(4-cyanoanilino)propanoate

C11H12N2O2 — CID 43515132

IUPACmethyl 2-(4-cyanoanilino)propanoate
SMILESCOC(=O)C(C)Nc1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O2/c1-8(11(14)15-2)13-10-5-3-9(7-12)4-6-10/h3-6,8,13H,1-2H3
InChIKeyIGHKAKINXSIIIN-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-(4-cyanoanilino)propanoate

methyl 2-(4-cyanoanilino)propanoate (PubChem CID 43515132) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 2-(4-cyanoanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-cyanoanilino)propanoate
PubChem CID43515132
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 2-(4-cyanoanilino)propanoate
SMILESCOC(=O)C(C)Nc1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O2/c1-8(11(14)15-2)13-10-5-3-9(7-12)4-6-10/h3-6,8,13H,1-2H3
InChIKeyIGHKAKINXSIIIN-UHFFFAOYSA-N
XLogP1.53
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
2-(4-cyanoanilino)-N,N-dimethylpropanamide
CID 43086047
(2S)-2-(4-cyanoanilino)-N,N-dimethylpropanamide
CID 28835398
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
methyl 2-anilinopropanoate
CID 3417283
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
(2S)-N-(4-cyanophenyl)-2-(4-iodoanilino)propanamide
CID 7492581
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate
CID 86583533
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanoanilino)propanoate?
The IUPAC name of methyl 2-(4-cyanoanilino)propanoate (CID 43515132) is methyl 2-(4-cyanoanilino)propanoate.
What is the SMILES notation for methyl 2-(4-cyanoanilino)propanoate?
The canonical SMILES for methyl 2-(4-cyanoanilino)propanoate is COC(=O)C(C)Nc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-(4-cyanoanilino)propanoate?
The InChIKey is IGHKAKINXSIIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-8(11(14)15-2)13-10-5-3-9(7-12)4-6-10/h3-6,8,13H,1-2H3.
What are the key properties of methyl 2-(4-cyanoanilino)propanoate?
methyl 2-(4-cyanoanilino)propanoate has a molecular weight of 204.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanoanilino)propanoate is sourced from PubChem (CID 43515132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).